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NCID-ZINC01603662

 MMsINC code: MMs02256298
Type: Neutral
Formula: C8H11NO2
SMILES:   O(C(=O)Cn1cccc1)CC
InChI:   InChI=1/C8H11NO2/c1-2-11-8(10)7-9-5-3-4-6-9/h3-6H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -0.45749  SlogP: 1.3176  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783255  Sterimol/B1: 2.8428  Sterimol/B2: 3.23437  Sterimol/B3: 3.61593
  Sterimol/B4: 3.61867  Sterimol/L: 12.4323 
 
 Surface and Volume Properties
  Accessible surface: 367.516  Positive charged surface: 243.448  Negative charged surface: 124.067  Volume: 158.5
  Hydrophobic surface: 276.878  Hydrophilic surface: 90.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.