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AURORAFEINCHEMIE-ZINC04085677

 MMsINC code: MMs00468192
Type: Neutral
Formula: C27H37NO3
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(CN2CCC(O)(CC2)Cc2ccccc2)C1=O
InChI:   InChI=1/C27H37NO3/c1-19-7-6-10-26(2)17-24-21(15-23(19)26)22(25(29)31-24)18-28-13-11-27(30,12-14-28)16-20-8-4-3-5-9-20/h3-5,8-9,15,19,21-22,24,30H,6-7,10-14,16-18H2,1-2H3/t19-,21+,22+,24+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.597 g/mol  logS: -5.28042  SlogP: 4.37017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736983  Sterimol/B1: 2.66894  Sterimol/B2: 4.10809  Sterimol/B3: 4.36361
  Sterimol/B4: 8.01607  Sterimol/L: 17.8378 
 
 Surface and Volume Properties
  Accessible surface: 681.655  Positive charged surface: 476.812  Negative charged surface: 204.844  Volume: 433.25
  Hydrophobic surface: 569.471  Hydrophilic surface: 112.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00468193
AURORAFEINCHEMIE-ZINC04085677