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NCID-ZINC04900736

 MMsINC code: MMs02415184
Type: Neutral
Formula: C25H32O4
SMILES:   O1C2CC=3C(C4C(C5=CCC(C5(CC4)C)C4=CC(OC4)=O)CC=3)(CC2)C1OCC
InChI:   InChI=1/C25H32O4/c1-3-27-23-25-11-8-17(29-23)13-16(25)4-5-18-20-7-6-19(15-12-22(26)28-14-15)24(20,2)10-9-21(18)25/h4,7,12,17-19,21,23H,3,5-6,8-11,13-14H2,1-2H3/t17-,18+,19-,21+,23+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.527 g/mol  logS: -4.75677  SlogP: 4.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216736  Sterimol/B1: 2.22101  Sterimol/B2: 4.01561  Sterimol/B3: 5.12588
  Sterimol/B4: 8.8488  Sterimol/L: 14.9134 
 
 Surface and Volume Properties
  Accessible surface: 610.76  Positive charged surface: 440.167  Negative charged surface: 170.593  Volume: 389.875
  Hydrophobic surface: 458.254  Hydrophilic surface: 152.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.