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AURORAFEINCHEMIE-ZINC03847512

 MMsINC code: MMs00456956
Type: Ionized
Formula: C14H17N2O3-
SMILES:   OCC1(NC(CC2C1Nc1c2cccc1)C(=O)[O-])C
InChI:   InChI=1/C14H18N2O3/c1-14(7-17)12-9(6-11(16-14)13(18)19)8-4-2-3-5-10(8)15-12/h2-5,9,11-12,15-17H,6-7H2,1H3,(H,18,19)/p-1/t9-,11-,12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -1.73828  SlogP: -0.5729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169659  Sterimol/B1: 2.37307  Sterimol/B2: 2.57018  Sterimol/B3: 4.56178
  Sterimol/B4: 6.45306  Sterimol/L: 12.4599 
 
 Surface and Volume Properties
  Accessible surface: 444.363  Positive charged surface: 265.502  Negative charged surface: 178.861  Volume: 248.25
  Hydrophobic surface: 293.81  Hydrophilic surface: 150.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00456955
AURORAFEINCHEMIE-ZINC03847512