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NCID-ZINC05339068

 MMsINC code: MMs02452229
Type: Neutral
Formula: C25H36O4
SMILES:   O(C(=O)C)C1CC2=CC=C3C4CCC(C(C(OC)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H36O4/c1-15(23(27)28-5)20-8-9-21-19-7-6-17-14-18(29-16(2)26)10-12-24(17,3)22(19)11-13-25(20,21)4/h6-7,15,18,20-22H,8-14H2,1-5H3/t15-,18-,20+,21-,22+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.559 g/mol  logS: -6.17679  SlogP: 5.2263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051304  Sterimol/B1: 2.04076  Sterimol/B2: 3.00131  Sterimol/B3: 4.44696
  Sterimol/B4: 6.67596  Sterimol/L: 21.2314 
 
 Surface and Volume Properties
  Accessible surface: 659.092  Positive charged surface: 473.489  Negative charged surface: 185.603  Volume: 406.5
  Hydrophobic surface: 547.488  Hydrophilic surface: 111.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.