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NCID-ZINC01653305

 MMsINC code: MMs02292342
Type: Neutral
Formula: C21H30O2
SMILES:   Oc1cc(ccc1O)C(CC\C=C(/CCC=C(C)C)\C)(C=C)C
InChI:   InChI=1/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -6.87075  SlogP: 6.0144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680312  Sterimol/B1: 3.08491  Sterimol/B2: 3.75139  Sterimol/B3: 4.56638
  Sterimol/B4: 7.14037  Sterimol/L: 17.911 
 
 Surface and Volume Properties
  Accessible surface: 633.076  Positive charged surface: 412.111  Negative charged surface: 220.965  Volume: 348.25
  Hydrophobic surface: 463.901  Hydrophilic surface: 169.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.