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AURORAFEINCHEMIE-ZINC02098511

 MMsINC code: MMs00449808
Type: Ionized
Formula: C24H24NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(=O)[O-])C)c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C24H25NO6/c1-13-14(2)24(29)31-21-15(3)20(11-10-18(13)21)30-16(4)22(26)25-19(23(27)28)12-17-8-6-5-7-9-17/h5-11,16,19H,12H2,1-4H3,(H,25,26)(H,27,28)/p-1/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.457 g/mol  logS: -5.91464  SlogP: 1.95209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189348  Sterimol/B1: 2.2203  Sterimol/B2: 4.96383  Sterimol/B3: 6.12104
  Sterimol/B4: 7.1449  Sterimol/L: 16.4514 
 
 Surface and Volume Properties
  Accessible surface: 620.652  Positive charged surface: 357.429  Negative charged surface: 263.222  Volume: 404.625
  Hydrophobic surface: 456.845  Hydrophilic surface: 163.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00449807
AURORAFEINCHEMIE-ZINC02098511