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ENAMINE-ZINC03281403

 MMsINC code: MMs01348137
Type: Tautomer
Formula: C15H19NO3
SMILES:   OC(=O)c1ccccc1C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C15H19NO3/c1-10-7-11(2)9-16(8-10)14(17)12-5-3-4-6-13(12)15(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -2.55211  SlogP: 2.5029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188387  Sterimol/B1: 2.33652  Sterimol/B2: 4.51366  Sterimol/B3: 5.15393
  Sterimol/B4: 6.0249  Sterimol/L: 13.1053 
 
 Surface and Volume Properties
  Accessible surface: 463.968  Positive charged surface: 312.627  Negative charged surface: 151.341  Volume: 257
  Hydrophobic surface: 332.014  Hydrophilic surface: 131.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01348136
ENAMINE-ZINC03281403