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PUBCHEM-ZINC02931980

 MMsINC code: MMs02961763
Type: Neutral
Formula: C14H23NO
SMILES:   O(CCNC(C)(C)C)c1c(cccc1C)C
InChI:   InChI=1/C14H23NO/c1-11-7-6-8-12(2)13(11)16-10-9-15-14(3,4)5/h6-8,15H,9-10H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.50477  SlogP: 3.07034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814965  Sterimol/B1: 2.39058  Sterimol/B2: 3.3617  Sterimol/B3: 3.55407
  Sterimol/B4: 7.03065  Sterimol/L: 14.0386 
 
 Surface and Volume Properties
  Accessible surface: 482.782  Positive charged surface: 322.398  Negative charged surface: 160.384  Volume: 253.5
  Hydrophobic surface: 422.35  Hydrophilic surface: 60.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02961764
PUBCHEM-ZINC02931980