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IBS-ZINC04769725

 MMsINC code: MMs01892295
Type: Neutral
Formula: C27H37NO2
SMILES:   O1CCC2(CC1(CC)C)CCCN(C2)CCC(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H37NO2/c1-3-25(2)21-26(17-20-30-25)15-10-18-28(22-26)19-16-27(29,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-14,29H,3,10,15-22H2,1-2H3/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.598 g/mol  logS: -5.07794  SlogP: 5.6854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844964  Sterimol/B1: 3.72364  Sterimol/B2: 4.53717  Sterimol/B3: 5.21502
  Sterimol/B4: 6.56105  Sterimol/L: 18.7619 
 
 Surface and Volume Properties
  Accessible surface: 697.778  Positive charged surface: 487.791  Negative charged surface: 209.988  Volume: 433
  Hydrophobic surface: 632.106  Hydrophilic surface: 65.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01892296
IBS-ZINC04769725