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AURORAFEINCHEMIE-ZINC04084410

 MMsINC code: MMs00467773
Type: Neutral
Formula: C27H37NO3
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)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/h3-5,8-9,21-22,24,30H,6-7,10-18H2,1-2H3/t21-,22-,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.597 g/mol  logS: -4.78215  SlogP: 4.51427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659163  Sterimol/B1: 2.27001  Sterimol/B2: 2.51598  Sterimol/B3: 5.50781
  Sterimol/B4: 7.57458  Sterimol/L: 19.4557 
 
 Surface and Volume Properties
  Accessible surface: 690.945  Positive charged surface: 496.084  Negative charged surface: 194.86  Volume: 430.75
  Hydrophobic surface: 607.55  Hydrophilic surface: 83.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00467774
AURORAFEINCHEMIE-ZINC04084410