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NCID-ZINC04759217

 MMsINC code: MMs02401247
Type: Neutral
Formula: C25H34O4
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)c1c(cc(OC(=O)C)cc1)CC3)CCC
InChI:   InChI=1/C25H34O4/c1-5-12-25(29-17(3)27)14-11-23-22-8-6-18-15-19(28-16(2)26)7-9-20(18)21(22)10-13-24(23,25)4/h7,9,15,21-23H,5-6,8,10-14H2,1-4H3/t21-,22-,23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.543 g/mol  logS: -6.59613  SlogP: 5.56997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927358  Sterimol/B1: 2.0359  Sterimol/B2: 3.40333  Sterimol/B3: 6.19469
  Sterimol/B4: 6.59593  Sterimol/L: 19.104 
 
 Surface and Volume Properties
  Accessible surface: 657.477  Positive charged surface: 437.153  Negative charged surface: 220.324  Volume: 401.25
  Hydrophobic surface: 560.396  Hydrophilic surface: 97.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.