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OTAVA-ZINC01927731

 MMsINC code: MMs02568349
Type: Ionized
Formula: C25H20NO5-
SMILES:   O1c2c(cc(cc2)C)/C(=N\c2ccc(cc2)C(=O)[O-])/C=C1c1cc(OC)c(OC)c
c1
InChI:   InChI=1/C25H21NO5/c1-15-4-10-21-19(12-15)20(26-18-8-5-16(6-9-18)25(27)28)14-23(31-21)17-7-11-22(29-2)24(13-17)30-3/h4-14H,1-3H3,(H,27,28)/p-1/b26-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.437 g/mol  logS: -7.27165  SlogP: 3.93002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850061  Sterimol/B1: 2.95222  Sterimol/B2: 3.16396  Sterimol/B3: 4.34677
  Sterimol/B4: 12.7256  Sterimol/L: 16.5033 
 
 Surface and Volume Properties
  Accessible surface: 716.396  Positive charged surface: 452.595  Negative charged surface: 263.801  Volume: 395
  Hydrophobic surface: 604.672  Hydrophilic surface: 111.724
 
 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:


MMs02568348
OTAVA-ZINC01927731