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NCID-ZINC04726464

MMsINC code: MMs02398431

Type: Neutral
Formula: C20H34O3
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(CO)C(O)CC1CC3)C
InChI:   InChI=1/C20H34O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h12-18,21-23H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.489 g/mol  logS: -4.32444  SlogP: 2.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989551  Sterimol/B1: 2.07772  Sterimol/B2: 3.53111  Sterimol/B3: 4.70423
  Sterimol/B4: 5.78309  Sterimol/L: 15.2233 
 
 Surface and Volume Properties
  Accessible surface: 532.446  Positive charged surface: 430.627  Negative charged surface: 101.819  Volume: 328.25
  Hydrophobic surface: 379.834  Hydrophilic surface: 152.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.