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CHEMDIV-ZINC04640754

 MMsINC code: MMs00939413
Type: Neutral
Formula: C14H15NO3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)C)CC
InChI:   InChI=1/C14H15NO3/c1-3-15-12-7-5-4-6-10(12)11(8-9(2)16)13(15)14(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -2.39206  SlogP: 2.75727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0769846  Sterimol/B1: 2.26056  Sterimol/B2: 3.94757  Sterimol/B3: 4.07645
  Sterimol/B4: 7.57449  Sterimol/L: 12.2929 
 
 Surface and Volume Properties
  Accessible surface: 453.4  Positive charged surface: 282.827  Negative charged surface: 167.11  Volume: 237.75
  Hydrophobic surface: 331.721  Hydrophilic surface: 121.679
 
 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


MMs00939414
CHEMDIV-ZINC04640754