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NCID-ZINC01643968

 MMsINC code: MMs02285217
Type: Neutral
Formula: C25H26O4
SMILES:   O(C(=O)C)c1ccc(cc1)C(=C1C2CC(CC2)C1C)c1ccc(OC(=O)C)cc1
InChI:   InChI=1/C25H26O4/c1-15-20-4-5-21(14-20)24(15)25(18-6-10-22(11-7-18)28-16(2)26)19-8-12-23(13-9-19)29-17(3)27/h6-13,15,20-21H,4-5,14H2,1-3H3/t15-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.479 g/mol  logS: -7.68547  SlogP: 5.22239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105689  Sterimol/B1: 2.37632  Sterimol/B2: 5.06943  Sterimol/B3: 5.46234
  Sterimol/B4: 8.15716  Sterimol/L: 17.8951 
 
 Surface and Volume Properties
  Accessible surface: 674.969  Positive charged surface: 420.518  Negative charged surface: 254.451  Volume: 391
  Hydrophobic surface: 576.217  Hydrophilic surface: 98.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.