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PUBCHEM-ZINC05459310

 MMsINC code: MMs03276031
Type: Neutral
Formula: C23H34O3
SMILES:   O=C1CCC2(C3C(C4CCC(COC(=O)CC)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C23H34O3/c1-4-21(25)26-14-16-6-8-19-18-7-5-15-13-17(24)9-11-22(15,2)20(18)10-12-23(16,19)3/h13,16,18-20H,4-12,14H2,1-3H3/t16-,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)=108.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -6.61404  SlogP: 5.0877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200326  Sterimol/B1: 2.19156  Sterimol/B2: 4.06832  Sterimol/B3: 4.43823
  Sterimol/B4: 8.42424  Sterimol/L: 16.4508 
 
 Surface and Volume Properties
  Accessible surface: 600.625  Positive charged surface: 421.201  Negative charged surface: 179.424  Volume: 368
  Hydrophobic surface: 472.425  Hydrophilic surface: 128.2
 
 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.