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PUBCHEM-ZINC02149839

 MMsINC code: MMs02876950
Type: Neutral
Formula: C15H18N2O3
SMILES:   OC(=O)CCNC(=O)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H18N2O3/c18-14(16-9-8-15(19)20)7-3-4-11-10-17-13-6-2-1-5-12(11)13/h1-2,5-6,10,17H,3-4,7-9H2,(H,16,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -1.84383  SlogP: 2.08147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044419  Sterimol/B1: 2.48467  Sterimol/B2: 2.92642  Sterimol/B3: 3.95711
  Sterimol/B4: 6.81943  Sterimol/L: 18.2402 
 
 Surface and Volume Properties
  Accessible surface: 546.347  Positive charged surface: 350.177  Negative charged surface: 191.451  Volume: 267.75
  Hydrophobic surface: 351.909  Hydrophilic surface: 194.438
 
 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


MMs02876951
PUBCHEM-ZINC02149839