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AURORAFEINCHEMIE-ZINC04084362

 MMsINC code: MMs00467757
Type: Neutral
Formula: C27H37NO3
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)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/h3-5,8-9,21-24,30H,1,6-7,10-18H2,2H3/t21-,22-,23-,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.597 g/mol  logS: -5.46524  SlogP: 4.37017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711577  Sterimol/B1: 1.969  Sterimol/B2: 4.85162  Sterimol/B3: 5.67677
  Sterimol/B4: 5.92199  Sterimol/L: 18.2171 
 
 Surface and Volume Properties
  Accessible surface: 680.116  Positive charged surface: 476.873  Negative charged surface: 203.242  Volume: 429.875
  Hydrophobic surface: 575.01  Hydrophilic surface: 105.106
 
 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


MMs00467758
AURORAFEINCHEMIE-ZINC04084362