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NCID-ZINC04722551

 MMsINC code: MMs02397664
Type: Neutral
Formula: C21H34O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)C(=O)CO
InChI:   InChI=1/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -4.78123  SlogP: 2.6825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186435  Sterimol/B1: 2.11426  Sterimol/B2: 3.96587  Sterimol/B3: 4.98264
  Sterimol/B4: 6.6835  Sterimol/L: 14.4578 
 
 Surface and Volume Properties
  Accessible surface: 542.035  Positive charged surface: 398.255  Negative charged surface: 143.779  Volume: 346.375
  Hydrophobic surface: 360.919  Hydrophilic surface: 181.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.