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ENAMINE-ZINC00064565

 MMsINC code: MMs01222783
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CN1CCCCC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C16H25NO2/c1-13-8-14(2)10-16(9-13)19-12-15(18)11-17-6-4-3-5-7-17/h8-10,15,18H,3-7,11-12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.8326  SlogP: 2.52904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354877  Sterimol/B1: 2.11884  Sterimol/B2: 2.84824  Sterimol/B3: 4.03808
  Sterimol/B4: 7.22223  Sterimol/L: 16.9685 
 
 Surface and Volume Properties
  Accessible surface: 553.042  Positive charged surface: 408.575  Negative charged surface: 144.467  Volume: 283.25
  Hydrophobic surface: 505.36  Hydrophilic surface: 47.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01222784
ENAMINE-ZINC00064565