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PUBCHEM-ZINC06257480

 MMsINC code: MMs03643097
Type: Neutral
Formula: C25H28O3
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)/b11-9+/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.496 g/mol  logS: -6.50758  SlogP: 5.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134553  Sterimol/B1: 3.01291  Sterimol/B2: 4.34352  Sterimol/B3: 4.59278
  Sterimol/B4: 9.26647  Sterimol/L: 16.0997 
 
 Surface and Volume Properties
  Accessible surface: 662.862  Positive charged surface: 426.798  Negative charged surface: 236.064  Volume: 384.375
  Hydrophobic surface: 434.767  Hydrophilic surface: 228.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03643098
PUBCHEM-ZINC06257480