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PUBCHEM-ZINC05444870

 MMsINC code: MMs03271248
Type: Ionized
Formula: C15H16NO2-
SMILES:   O=C([O-])c1c2c(nc(CC)c1C)c(cc(c2)C)C
InChI:   InChI=1/C15H17NO2/c1-5-12-10(4)13(15(17)18)11-7-8(2)6-9(3)14(11)16-12/h6-7H,5H2,1-4H3,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.298 g/mol  logS: -3.51329  SlogP: 2.08593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055602  Sterimol/B1: 2.12326  Sterimol/B2: 3.68583  Sterimol/B3: 3.70939
  Sterimol/B4: 6.95831  Sterimol/L: 12.8884 
 
 Surface and Volume Properties
  Accessible surface: 466.692  Positive charged surface: 265.272  Negative charged surface: 196.242  Volume: 245.375
  Hydrophobic surface: 364.768  Hydrophilic surface: 101.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03271247
PUBCHEM-ZINC05444870