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OAKWOOD-ZINC04298959

 MMsINC code: MMs02552547
Type: Neutral
Formula: C9H11NO2
SMILES:   O(C)c1cc(ccc1)C(=O)CN
InChI:   InChI=1/C9H11NO2/c1-12-8-4-2-3-7(5-8)9(11)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)=53.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.43153  SlogP: 0.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174523  Sterimol/B1: 2.39657  Sterimol/B2: 2.44958  Sterimol/B3: 3.03188
  Sterimol/B4: 4.95533  Sterimol/L: 12.9324 
 
 Surface and Volume Properties
  Accessible surface: 368.141  Positive charged surface: 258.079  Negative charged surface: 110.062  Volume: 166.75
  Hydrophobic surface: 256.226  Hydrophilic surface: 111.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02552548
OAKWOOD-ZINC04298959