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NCID-ZINC04804982

 MMsINC code: MMs02408906
Type: Neutral
Formula: C22H34O2
SMILES:   O(CC)C=1CCC2(C3C(C4CCC(O)(C)C4(CC3)C)CC=C2C=1)C
InChI:   InChI=1/C22H34O2/c1-5-24-16-8-11-20(2)15(14-16)6-7-17-18(20)9-12-21(3)19(17)10-13-22(21,4)23/h6,14,17-19,23H,5,7-13H2,1-4H3/t17-,18+,19+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -4.86415  SlogP: 5.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881424  Sterimol/B1: 3.64975  Sterimol/B2: 3.76773  Sterimol/B3: 4.23085
  Sterimol/B4: 4.27361  Sterimol/L: 17.2146 
 
 Surface and Volume Properties
  Accessible surface: 570.912  Positive charged surface: 424.449  Negative charged surface: 146.463  Volume: 351.125
  Hydrophobic surface: 450.797  Hydrophilic surface: 120.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.