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PUBCHEM-ZINC02047480

 MMsINC code: MMs02865404
Type: Neutral
Formula: C15H18N2O3
SMILES:   OC(=O)Cc1cc(cc2c1[nH]c(c2)CC(=O)N)CCC
InChI:   InChI=1/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -3.67652  SlogP: 1.77521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591594  Sterimol/B1: 2.92911  Sterimol/B2: 2.95745  Sterimol/B3: 3.38209
  Sterimol/B4: 7.90525  Sterimol/L: 15.6133 
 
 Surface and Volume Properties
  Accessible surface: 529.305  Positive charged surface: 358.438  Negative charged surface: 164.959  Volume: 268.375
  Hydrophobic surface: 292.185  Hydrophilic surface: 237.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02865405
PUBCHEM-ZINC02047480