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OAKWOOD-ZINC02598929

 MMsINC code: MMs02547263
Type: Ionized
Formula: C25H20NO6-
SMILES:   O1c2cc(ccc2OC1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]
InChI:   InChI=1/C25H21NO6/c27-24(28)12-21(15-9-10-22-23(11-15)32-14-31-22)26-25(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20-21H,12-14H2,(H,26,29)(H,27,28)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.436 g/mol  logS: -5.95385  SlogP: 3.2306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136897  Sterimol/B1: 2.74529  Sterimol/B2: 5.71276  Sterimol/B3: 6.33201
  Sterimol/B4: 6.39785  Sterimol/L: 17.8209 
 
 Surface and Volume Properties
  Accessible surface: 694.613  Positive charged surface: 390.827  Negative charged surface: 293.91  Volume: 396
  Hydrophobic surface: 516.275  Hydrophilic surface: 178.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02547262
OAKWOOD-ZINC02598929