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SIAL-ZINC04582993

 MMsINC code: MMs03924486
Type: Neutral
Formula: C19H33NO2
SMILES:   OC(=O)C(NCCCC)C12CC3(CC(C1)(CC(C2)(C3)C)C)C
InChI:   InChI=1/C19H33NO2/c1-5-6-7-20-14(15(21)22)19-11-16(2)8-17(3,12-19)10-18(4,9-16)13-19/h14,20H,5-13H2,1-4H3,(H,21,22)/t14-,16-,17+,18-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.478 g/mol  logS: -5.6609  SlogP: 4.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180517  Sterimol/B1: 4.16719  Sterimol/B2: 4.26248  Sterimol/B3: 4.73135
  Sterimol/B4: 6.45686  Sterimol/L: 15.6657 
 
 Surface and Volume Properties
  Accessible surface: 564.124  Positive charged surface: 429.062  Negative charged surface: 135.063  Volume: 327.5
  Hydrophobic surface: 410.692  Hydrophilic surface: 153.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.