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ENAMINE-ZINC06085957

 MMsINC code: MMs01654942
Type: Neutral
Formula: C13H21NO
SMILES:   O(C)c1ccc(cc1)CNCCC(C)C
InChI:   InChI=1/C13H21NO/c1-11(2)8-9-14-10-12-4-6-13(15-3)7-5-12/h4-7,11,14H,8-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.73518  SlogP: 3.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624239  Sterimol/B1: 2.1356  Sterimol/B2: 3.5368  Sterimol/B3: 3.97749
  Sterimol/B4: 4.79031  Sterimol/L: 16.6129 
 
 Surface and Volume Properties
  Accessible surface: 484.543  Positive charged surface: 363.872  Negative charged surface: 120.671  Volume: 234.75
  Hydrophobic surface: 412.144  Hydrophilic surface: 72.399
 
 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


MMs01654943
ENAMINE-ZINC06085957