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PUBCHEM-ZINC05228314

 MMsINC code: MMs03225849
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C=C
InChI:   InChI=1/C23H34O3/c1-5-23(26-15(2)24)13-10-20-18-7-6-16-14-17(25)8-11-21(16,3)19(18)9-12-22(20,23)4/h5-6,17-20,25H,1,7-14H2,2-4H3/t17-,18-,19+,20-,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -4.73103  SlogP: 4.798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12751  Sterimol/B1: 2.50285  Sterimol/B2: 3.76352  Sterimol/B3: 4.59738
  Sterimol/B4: 5.52853  Sterimol/L: 16.5778 
 
 Surface and Volume Properties
  Accessible surface: 574.702  Positive charged surface: 407.617  Negative charged surface: 167.084  Volume: 369.5
  Hydrophobic surface: 445.87  Hydrophilic surface: 128.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.