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IBS-ZINC04037906

 MMsINC code: MMs01876332
Type: Neutral
Formula: C21H35NO3
SMILES:   OC1CC2CCC3C4CCC(NC(OC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H35NO3/c1-20-10-8-14(23)12-13(20)4-5-15-16-6-7-18(22-19(24)25-3)21(16,2)11-9-17(15)20/h13-18,23H,4-12H2,1-3H3,(H,22,24)/t13-,14+,15-,16+,17+,18+,20-,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.515 g/mol  logS: -5.10435  SlogP: 4.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2298  Sterimol/B1: 3.30688  Sterimol/B2: 3.60385  Sterimol/B3: 4.93887
  Sterimol/B4: 8.28347  Sterimol/L: 12.97 
 
 Surface and Volume Properties
  Accessible surface: 562.713  Positive charged surface: 443.51  Negative charged surface: 119.202  Volume: 354.125
  Hydrophobic surface: 448.257  Hydrophilic surface: 114.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.