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ENAMINE-ZINC04218990

 MMsINC code: MMs01536070
Type: Tautomer
Formula: C17H17NO3
SMILES:   OC(=O)C1CCCN(C1)C(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H17NO3/c19-16(18-10-4-7-13(11-18)17(20)21)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -3.6076  SlogP: 2.7766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105041  Sterimol/B1: 3.11872  Sterimol/B2: 3.18591  Sterimol/B3: 4.30303
  Sterimol/B4: 6.82134  Sterimol/L: 14.4063 
 
 Surface and Volume Properties
  Accessible surface: 503.372  Positive charged surface: 303.895  Negative charged surface: 189.213  Volume: 270.375
  Hydrophobic surface: 387.694  Hydrophilic surface: 115.678
 
 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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Parent related molecule:


MMs01536069
ENAMINE-ZINC04218990