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AURORAFEINCHEMIE-ZINC02104980

 MMsINC code: MMs00450091
Type: Ionized
Formula: C24H20NO6-
SMILES:   O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CCC(=O)NC(C(=O)[O-])C)C1=
O
InChI:   InChI=1/C24H21NO6/c1-13-16(8-9-22(26)25-14(2)23(27)28)24(29)31-21-11-20-18(10-17(13)21)19(12-30-20)15-6-4-3-5-7-15/h3-7,10-12,14H,8-9H2,1-2H3,(H,25,26)(H,27,28)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.425 g/mol  logS: -7.50261  SlogP: 2.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393835  Sterimol/B1: 2.45394  Sterimol/B2: 5.26941  Sterimol/B3: 5.36981
  Sterimol/B4: 6.38872  Sterimol/L: 19.8195 
 
 Surface and Volume Properties
  Accessible surface: 689.319  Positive charged surface: 364.058  Negative charged surface: 320.848  Volume: 386
  Hydrophobic surface: 480.09  Hydrophilic surface: 209.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00450090
AURORAFEINCHEMIE-ZINC02104980