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PUBCHEM-ZINC05784199

 MMsINC code: MMs03384668
Type: Neutral
Formula: C16H18N2O3
SMILES:   OC(=O)C(NC(=O)c1nc2c(cc1)cccc2)CCCC
InChI:   InChI=1/C16H18N2O3/c1-2-3-7-14(16(20)21)18-15(19)13-10-9-11-6-4-5-8-12(11)17-13/h4-6,8-10,14H,2-3,7H2,1H3,(H,18,19)(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -3.82773  SlogP: 2.608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096364  Sterimol/B1: 2.27361  Sterimol/B2: 2.52987  Sterimol/B3: 4.44961
  Sterimol/B4: 8.40007  Sterimol/L: 14.6995 
 
 Surface and Volume Properties
  Accessible surface: 547.282  Positive charged surface: 334.658  Negative charged surface: 208.007  Volume: 277.5
  Hydrophobic surface: 384.181  Hydrophilic surface: 163.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs03384669
PUBCHEM-ZINC05784199