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CHEMBLOCK-ZINC00106411

 MMsINC code: MMs00498421
Type: Neutral
Formula: C7H9NO2
SMILES:   OC(=O)C(n1cccc1)C
InChI:   InChI=1/C7H9NO2/c1-6(7(9)10)8-4-2-3-5-8/h2-6H,1H3,(H,9,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -0.04516  SlogP: 1.2292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248441  Sterimol/B1: 2.31189  Sterimol/B2: 2.40246  Sterimol/B3: 4.21415
  Sterimol/B4: 4.70242  Sterimol/L: 9.93455 
 
 Surface and Volume Properties
  Accessible surface: 322.108  Positive charged surface: 189.43  Negative charged surface: 132.678  Volume: 138.125
  Hydrophobic surface: 188.594  Hydrophilic surface: 133.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00498422
CHEMBLOCK-ZINC00106411