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AURORAFEINCHEMIE-ZINC02122388

 MMsINC code: MMs00450841
Type: Ionized
Formula: C24H18NO6-
SMILES:   O1c2cc(OCC(=O)NC(Cc3ccccc3)C(=O)[O-])ccc2-c2c(cccc2)C1=O
InChI:   InChI=1/C24H19NO6/c26-22(25-20(23(27)28)12-15-6-2-1-3-7-15)14-30-16-10-11-18-17-8-4-5-9-19(17)24(29)31-21(18)13-16/h1-11,13,20H,12,14H2,(H,25,26)(H,27,28)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.409 g/mol  logS: -7.00017  SlogP: 1.74237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420174  Sterimol/B1: 2.54978  Sterimol/B2: 3.1758  Sterimol/B3: 4.18186
  Sterimol/B4: 9.02727  Sterimol/L: 19.1436 
 
 Surface and Volume Properties
  Accessible surface: 682.445  Positive charged surface: 351.521  Negative charged surface: 319.86  Volume: 382.25
  Hydrophobic surface: 500.355  Hydrophilic surface: 182.09
 
 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:


MMs00450840
AURORAFEINCHEMIE-ZINC02122388