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PUBCHEM-ZINC06067577

 MMsINC code: MMs03520525
Type: Neutral
Formula: C25H38O5
SMILES:   O1CCOC1(C)C1(O)CCC2C3C(CCC12C)C1(C(CC2(OCCO2)CC1)=CC3)C
InChI:   InChI=1/C25H38O5/c1-21-10-11-24(29-14-15-30-24)16-17(21)4-5-18-19(21)6-8-22(2)20(18)7-9-25(22,26)23(3)27-12-13-28-23/h4,18-20,26H,5-16H2,1-3H3/t18-,19+,20+,21+,22+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.574 g/mol  logS: -5.12664  SlogP: 4.1864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833132  Sterimol/B1: 2.38191  Sterimol/B2: 2.79599  Sterimol/B3: 5.45205
  Sterimol/B4: 6.23912  Sterimol/L: 18.6111 
 
 Surface and Volume Properties
  Accessible surface: 623.279  Positive charged surface: 497.61  Negative charged surface: 125.669  Volume: 408.125
  Hydrophobic surface: 522.28  Hydrophilic surface: 100.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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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Ions/Tautomers related molecules: no related molecules available.