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CHEMBRIDGE-ZINC02882957

 MMsINC code: MMs00734655
Type: Neutral
Formula: C14H23NO2
SMILES:   O(C(C)C)c1ccccc1CNC(CC)CO
InChI:   InChI=1/C14H23NO2/c1-4-13(10-16)15-9-12-7-5-6-8-14(12)17-11(2)3/h5-8,11,13,15-16H,4,9-10H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -2.15662  SlogP: 2.6007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147592  Sterimol/B1: 2.49163  Sterimol/B2: 4.01836  Sterimol/B3: 5.14836
  Sterimol/B4: 6.98849  Sterimol/L: 12.3675 
 
 Surface and Volume Properties
  Accessible surface: 498.594  Positive charged surface: 362.142  Negative charged surface: 136.452  Volume: 258.25
  Hydrophobic surface: 376.27  Hydrophilic surface: 122.324
 
 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


MMs00734656
CHEMBRIDGE-ZINC02882957