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PUBCHEM-ZINC06257484

 MMsINC code: MMs03643106
Type: Ionized
Formula: C25H27O3-
SMILES:   O1C2C(CC1\C=C\C(=O)[O-])=C(C=CC2)c1cc2c(cc1)C(C=CC2(C)C)(C)C
InChI:   InChI=1/C25H28O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h5-6,8-14,17,22H,7,15H2,1-4H3,(H,26,27)/p-1/b11-9+/t17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.488 g/mol  logS: -6.76803  SlogP: 3.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209383  Sterimol/B1: 3.151  Sterimol/B2: 3.98696  Sterimol/B3: 6.46051
  Sterimol/B4: 8.50448  Sterimol/L: 15.7267 
 
 Surface and Volume Properties
  Accessible surface: 667.911  Positive charged surface: 431.599  Negative charged surface: 236.312  Volume: 388
  Hydrophobic surface: 442.308  Hydrophilic surface: 225.603
 
 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:


MMs03643105
PUBCHEM-ZINC06257484