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PUBCHEM-ZINC02011470

 MMsINC code: MMs02849502
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)C(CC)c1ccc(N)cc1
InChI:   InChI=1/C10H13NO2/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9H,2,11H2,1H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.85362  SlogP: 1.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192038  Sterimol/B1: 2.05167  Sterimol/B2: 2.88492  Sterimol/B3: 4.19531
  Sterimol/B4: 6.34402  Sterimol/L: 11.1565 
 
 Surface and Volume Properties
  Accessible surface: 379.994  Positive charged surface: 250.956  Negative charged surface: 129.039  Volume: 178.5
  Hydrophobic surface: 211.734  Hydrophilic surface: 168.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02849503
PUBCHEM-ZINC02011470