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NCID-ZINC04538407

 MMsINC code: MMs02390794
Type: Neutral
Formula: C25H38O3
SMILES:   O(C(=O)CCC(C)C)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,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)=114.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.576 g/mol  logS: -6.82957  SlogP: 5.8663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542899  Sterimol/B1: 2.27338  Sterimol/B2: 4.57272  Sterimol/B3: 4.93072
  Sterimol/B4: 5.01051  Sterimol/L: 20.4825 
 
 Surface and Volume Properties
  Accessible surface: 661.354  Positive charged surface: 467.901  Negative charged surface: 193.453  Volume: 406.375
  Hydrophobic surface: 521.878  Hydrophilic surface: 139.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.