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IBS-ZINC00501168

 MMsINC code: MMs01741301
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)c1ncc(cc1)C(C)C
InChI:   InChI=1/C9H11NO2/c1-6(2)7-3-4-8(9(11)12)10-5-7/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)=43.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.43997  SlogP: 1.9032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114418  Sterimol/B1: 2.374  Sterimol/B2: 3.0462  Sterimol/B3: 4.18402
  Sterimol/B4: 4.87453  Sterimol/L: 11.624 
 
 Surface and Volume Properties
  Accessible surface: 363.67  Positive charged surface: 229.746  Negative charged surface: 133.924  Volume: 165.125
  Hydrophobic surface: 201.697  Hydrophilic surface: 161.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01741302
IBS-ZINC00501168