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PUBCHEM-ZINC03136887

 MMsINC code: MMs03000125
Type: Ionized
Formula: C25H23O4-
SMILES:   O(C(C(CC)(C)c1ccccc1)c1ccccc1)C(=O)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C25H24O4/c1-3-25(2,21-15-8-5-9-16-21)22(18-11-6-4-7-12-18)29-24(28)20-14-10-13-19(17-20)23(26)27/h4-17,22H,3H2,1-2H3,(H,26,27)/p-1/t22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.455 g/mol  logS: -6.51249  SlogP: 4.4116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239009  Sterimol/B1: 2.53109  Sterimol/B2: 6.46915  Sterimol/B3: 6.54601
  Sterimol/B4: 7.77771  Sterimol/L: 14.6976 
 
 Surface and Volume Properties
  Accessible surface: 640.512  Positive charged surface: 331.059  Negative charged surface: 309.453  Volume: 390.625
  Hydrophobic surface: 501.366  Hydrophilic surface: 139.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03000124
PUBCHEM-ZINC03136887