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PUBCHEM-ZINC02525990

 MMsINC code: MMs02893602
Type: Ionized
Formula: C20H18NO4-
SMILES:   O(C)c1cc(ccc1OC)-c1nc2c(cccc2CC)c(c1)C(=O)[O-]
InChI:   InChI=1/C20H19NO4/c1-4-12-6-5-7-14-15(20(22)23)11-16(21-19(12)14)13-8-9-17(24-2)18(10-13)25-3/h5-11H,4H2,1-3H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.367 g/mol  logS: -5.3749  SlogP: 2.84487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603736  Sterimol/B1: 2.11915  Sterimol/B2: 2.4938  Sterimol/B3: 5.30398
  Sterimol/B4: 9.36319  Sterimol/L: 16.509 
 
 Surface and Volume Properties
  Accessible surface: 579.231  Positive charged surface: 363.762  Negative charged surface: 206.106  Volume: 325.5
  Hydrophobic surface: 453.207  Hydrophilic surface: 126.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02893601
PUBCHEM-ZINC02525990