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ENAMINE-ZINC05911926

 MMsINC code: MMs01645201
Type: Neutral
Formula: C17H21NO2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CNCC(O)C
InChI:   InChI=1/C17H21NO2/c1-14(19)11-18-12-15-7-9-17(10-8-15)20-13-16-5-3-2-4-6-16/h2-10,14,18-19H,11-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.06833  SlogP: 3.2688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387334  Sterimol/B1: 3.27013  Sterimol/B2: 3.4094  Sterimol/B3: 3.86354
  Sterimol/B4: 4.3724  Sterimol/L: 19.3189 
 
 Surface and Volume Properties
  Accessible surface: 569.843  Positive charged surface: 368.512  Negative charged surface: 201.331  Volume: 284.75
  Hydrophobic surface: 475.841  Hydrophilic surface: 94.002
 
 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


MMs01645202
ENAMINE-ZINC05911926