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PUBCHEM-ZINC06634329

 MMsINC code: MMs03831057
Type: Ionized
Formula: C18H21N2O3-
SMILES:   O=C(N\N=C/1\CC2(CCC\1(C)C2(C)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C18H22N2O3/c1-16(2)17(3)9-10-18(16,15(22)23)11-13(17)19-20-14(21)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,20,21)(H,22,23)/p-1/b19-13-/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.377 g/mol  logS: -3.72998  SlogP: 1.7387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102233  Sterimol/B1: 1.99687  Sterimol/B2: 3.46532  Sterimol/B3: 5.00756
  Sterimol/B4: 5.71914  Sterimol/L: 15.6817 
 
 Surface and Volume Properties
  Accessible surface: 532.061  Positive charged surface: 297.304  Negative charged surface: 234.758  Volume: 306.125
  Hydrophobic surface: 370.014  Hydrophilic surface: 162.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03831056
PUBCHEM-ZINC06634329