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ACROSORGANICS-ZINC00388582

 MMsINC code: MMs00007078
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)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)=48.0674 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: 0.0188983  Sterimol/B1: 2.51331  Sterimol/B2: 2.51453  Sterimol/B3: 2.61288
  Sterimol/B4: 4.76927  Sterimol/L: 11.8547 
 
 Surface and Volume Properties
  Accessible surface: 362.496  Positive charged surface: 256.004  Negative charged surface: 106.492  Volume: 165.125
  Hydrophobic surface: 266.121  Hydrophilic surface: 96.375
 
 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


MMs00007079
ACROSORGANICS-ZINC00388582