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CHEMBRIDGE-ZINC04867641

 MMsINC code: MMs00805964
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CNC1CCCCC1)c1ccccc1C
InChI:   InChI=1/C16H25NO2/c1-13-7-5-6-10-16(13)19-12-15(18)11-17-14-8-3-2-4-9-14/h5-7,10,14-15,17-18H,2-4,8-9,11-12H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.63127  SlogP: 2.65702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415943  Sterimol/B1: 1.969  Sterimol/B2: 3.23343  Sterimol/B3: 3.55434
  Sterimol/B4: 6.80641  Sterimol/L: 17.3661 
 
 Surface and Volume Properties
  Accessible surface: 554.543  Positive charged surface: 402.673  Negative charged surface: 151.869  Volume: 281.25
  Hydrophobic surface: 502.477  Hydrophilic surface: 52.066
 
 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


MMs00805965
CHEMBRIDGE-ZINC04867641