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APOLLO-ZINC00153955

 MMsINC code: MMs00044176
Type: Neutral
Formula: C9H11NO2
SMILES:   O(C(=O)c1cc(ccc1)CN)C
InChI:   InChI=1/C9H11NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.43153  SlogP: 1.1983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392892  Sterimol/B1: 2.63422  Sterimol/B2: 2.79395  Sterimol/B3: 2.90987
  Sterimol/B4: 5.30604  Sterimol/L: 12.3424 
 
 Surface and Volume Properties
  Accessible surface: 375.554  Positive charged surface: 270.187  Negative charged surface: 105.367  Volume: 166.125
  Hydrophobic surface: 261.263  Hydrophilic surface: 114.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00044177
APOLLO-ZINC00153955