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PUBCHEM-ZINC04637616

 MMsINC code: MMs03144120
Type: Neutral
Formula: C17H27NO2
SMILES:   O1CCC(CC1C(C)C)(C(CN)CO)c1ccccc1
InChI:   InChI=1/C17H27NO2/c1-13(2)16-10-17(8-9-20-16,15(11-18)12-19)14-6-4-3-5-7-14/h3-7,13,15-16,19H,8-12,18H2,1-2H3/t15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.15995  SlogP: 2.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252359  Sterimol/B1: 4.0683  Sterimol/B2: 4.7476  Sterimol/B3: 5.70866
  Sterimol/B4: 6.35871  Sterimol/L: 13.0686 
 
 Surface and Volume Properties
  Accessible surface: 508.371  Positive charged surface: 384.626  Negative charged surface: 123.745  Volume: 293.75
  Hydrophobic surface: 367.246  Hydrophilic surface: 141.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03144121
PUBCHEM-ZINC04637616