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PUBCHEM-ZINC05751107

 MMsINC code: MMs03370614
Type: Neutral
Formula: C9H11NO2
SMILES:   Oc1ccc(cc1)C(=O)C(N)C
InChI:   InChI=1/C9H11NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,11H,10H2,1H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.34641  SlogP: 0.9221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065374  Sterimol/B1: 2.27019  Sterimol/B2: 2.82629  Sterimol/B3: 3.71595
  Sterimol/B4: 4.86709  Sterimol/L: 11.5152 
 
 Surface and Volume Properties
  Accessible surface: 358.788  Positive charged surface: 216.332  Negative charged surface: 142.455  Volume: 163.25
  Hydrophobic surface: 197.665  Hydrophilic surface: 161.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03370615
PUBCHEM-ZINC05751107