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PUBCHEM-ZINC01999228

 MMsINC code: MMs02841703
Type: Neutral
Formula: C14H21NO2
SMILES:   O(CC)c1cc2CCN(Cc2cc1OCC)C
InChI:   InChI=1/C14H21NO2/c1-4-16-13-8-11-6-7-15(3)10-12(11)9-14(13)17-5-2/h8-9H,4-7,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.19538  SlogP: 2.73827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367729  Sterimol/B1: 2.4897  Sterimol/B2: 2.57067  Sterimol/B3: 2.97451
  Sterimol/B4: 9.26706  Sterimol/L: 13.363 
 
 Surface and Volume Properties
  Accessible surface: 500.333  Positive charged surface: 405.573  Negative charged surface: 94.76  Volume: 249.5
  Hydrophobic surface: 434.549  Hydrophilic surface: 65.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02841704
PUBCHEM-ZINC01999228