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NCID-ZINC05103821

 MMsINC code: MMs02440164
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)C)C1CC2=CC(=O)C3C(CCC4C3CCC4C(C)C)C2(CC1)C
InChI:   InChI=1/C23H34O3/c1-13(2)17-5-6-19-18(17)7-8-20-22(19)21(25)12-15-11-16(26-14(3)24)9-10-23(15,20)4/h12-13,16-20,22H,5-11H2,1-4H3/t16-,17-,18+,19-,20+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=331.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -6.73948  SlogP: 4.942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200938  Sterimol/B1: 2.1578  Sterimol/B2: 4.16017  Sterimol/B3: 4.47346
  Sterimol/B4: 8.05388  Sterimol/L: 14.3091 
 
 Surface and Volume Properties
  Accessible surface: 556.099  Positive charged surface: 393.293  Negative charged surface: 162.806  Volume: 360.875
  Hydrophobic surface: 451.743  Hydrophilic surface: 104.356
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.