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ENAMINE-ZINC02624971

 MMsINC code: MMs01258051
Type: Neutral
Formula: C14H23NO2
SMILES:   O(CC(O)CNCC)c1c(C)c(ccc1C)C
InChI:   InChI=1/C14H23NO2/c1-5-15-8-13(16)9-17-14-11(3)7-6-10(2)12(14)4/h6-7,13,15-16H,5,8-9H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -2.12173  SlogP: 1.96106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408652  Sterimol/B1: 2.95022  Sterimol/B2: 2.9916  Sterimol/B3: 3.7107
  Sterimol/B4: 5.66065  Sterimol/L: 15.8645 
 
 Surface and Volume Properties
  Accessible surface: 505.112  Positive charged surface: 357.87  Negative charged surface: 147.242  Volume: 261.5
  Hydrophobic surface: 427.373  Hydrophilic surface: 77.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01258052
ENAMINE-ZINC02624971