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PUBCHEM-ZINC02008009

 MMsINC code: MMs02847392
Type: Ionized
Formula: C20H16NO5-
SMILES:   O1c2c(OC1)cc1n(C(=O)c3ccc(cc3)C)c(C)c(c1c2)CC(=O)[O-]
InChI:   InChI=1/C20H17NO5/c1-11-3-5-13(6-4-11)20(24)21-12(2)14(8-19(22)23)15-7-17-18(9-16(15)21)26-10-25-17/h3-7,9H,8,10H2,1-2H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.35 g/mol  logS: -4.75773  SlogP: 1.96771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747438  Sterimol/B1: 3.20721  Sterimol/B2: 4.02433  Sterimol/B3: 5.20722
  Sterimol/B4: 6.81688  Sterimol/L: 15.3572 
 
 Surface and Volume Properties
  Accessible surface: 569.34  Positive charged surface: 323.864  Negative charged surface: 240.571  Volume: 322.375
  Hydrophobic surface: 407.969  Hydrophilic surface: 161.371
 
 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:


MMs02847391
PUBCHEM-ZINC02008009