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ACROSORGANICS-ZINC00388581

 MMsINC code: MMs00007076
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)c1cc(N(C)C)ccc1
InChI:   InChI=1/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.28169  SlogP: 1.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218262  Sterimol/B1: 2.37518  Sterimol/B2: 2.51428  Sterimol/B3: 4.09955
  Sterimol/B4: 4.52261  Sterimol/L: 11.7006 
 
 Surface and Volume Properties
  Accessible surface: 360.468  Positive charged surface: 252.747  Negative charged surface: 107.721  Volume: 165.25
  Hydrophobic surface: 265.389  Hydrophilic surface: 95.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00007077
ACROSORGANICS-ZINC00388581