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PUBCHEM-ZINC05762192

 MMsINC code: MMs03375538
Type: Ionized
Formula: C24H25O3-
SMILES:   O=C(\C=C\c1ccc(cc1)C(=O)[O-])c1cc2c(cc1)C(CCC2(C)C)(C)C
InChI:   InChI=1/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/p-1/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.461 g/mol  logS: -8.13048  SlogP: 4.2952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0463405  Sterimol/B1: 2.23484  Sterimol/B2: 2.88511  Sterimol/B3: 5.11447
  Sterimol/B4: 7.02401  Sterimol/L: 18.8253 
 
 Surface and Volume Properties
  Accessible surface: 640.056  Positive charged surface: 363.745  Negative charged surface: 276.311  Volume: 373.875
  Hydrophobic surface: 457.174  Hydrophilic surface: 182.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03375537
PUBCHEM-ZINC05762192