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CHEMDIV-ZINC00553937

 MMsINC code: MMs00855270
Type: Ionized
Formula: C19H20NO3-
SMILES:   O(C)c1c2c(c3n(CC(C)C)c(C)c(c3c1)C(=O)[O-])cccc2
InChI:   InChI=1/C19H21NO3/c1-11(2)10-20-12(3)17(19(21)22)15-9-16(23-4)13-7-5-6-8-14(13)18(15)20/h5-9,11H,10H2,1-4H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.373 g/mol  logS: -4.77104  SlogP: 3.39742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847487  Sterimol/B1: 2.54763  Sterimol/B2: 3.67757  Sterimol/B3: 4.66613
  Sterimol/B4: 8.97865  Sterimol/L: 13.8632 
 
 Surface and Volume Properties
  Accessible surface: 543.411  Positive charged surface: 329.903  Negative charged surface: 197.858  Volume: 310.5
  Hydrophobic surface: 419.966  Hydrophilic surface: 123.445
 
 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:


MMs00855269
CHEMDIV-ZINC00553937