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AURORAFEINCHEMIE-ZINC04026318

 MMsINC code: MMs00461653
Type: Neutral
Formula: C25H38O4
SMILES:   O(C(=O)CC)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)CC)CC1)=CC3)C
InChI:   InChI=1/C25H38O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h7,17-21H,5-6,8-15H2,1-4H3/t17-,18-,19+,20+,21-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.575 g/mol  logS: -5.25641  SlogP: 5.5928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11176  Sterimol/B1: 3.55905  Sterimol/B2: 3.93495  Sterimol/B3: 4.27349
  Sterimol/B4: 8.59214  Sterimol/L: 17.2884 
 
 Surface and Volume Properties
  Accessible surface: 674.339  Positive charged surface: 487.415  Negative charged surface: 186.924  Volume: 408.25
  Hydrophobic surface: 533.794  Hydrophilic surface: 140.545
 
 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.