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CHEMBLOCK-ZINC04344227

 MMsINC code: MMs00548539
Type: Ionized
Formula: C18H16NO4-
SMILES:   O(C)c1ccc(-n2c3c(cc(OC)cc3)c(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C18H17NO4/c1-11-17(18(20)21)15-10-14(23-3)8-9-16(15)19(11)12-4-6-13(22-2)7-5-12/h4-10H,1-3H3,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.329 g/mol  logS: -4.03665  SlogP: 2.31962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380755  Sterimol/B1: 2.52422  Sterimol/B2: 2.99135  Sterimol/B3: 3.49386
  Sterimol/B4: 8.22714  Sterimol/L: 16.1094 
 
 Surface and Volume Properties
  Accessible surface: 543.825  Positive charged surface: 341.542  Negative charged surface: 196.72  Volume: 297.625
  Hydrophobic surface: 439.084  Hydrophilic surface: 104.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00548538
CHEMBLOCK-ZINC04344227