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NCID-ZINC05836996

 MMsINC code: MMs02504809
Type: Neutral
Formula: C21H32O4
SMILES:   O1C2CC3C(OCC3C(OC)=O)C\C(=C/CC\C(=C/CCC12C)\C)\C
InChI:   InChI=1/C21H32O4/c1-14-7-5-8-15(2)11-18-16(17(13-24-18)20(22)23-4)12-19-21(3,25-19)10-6-9-14/h8-9,16-19H,5-7,10-13H2,1-4H3/b14-9+,15-8+/t16-,17-,18-,19+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.483 g/mol  logS: -3.12109  SlogP: 4.1949  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141801  Sterimol/B1: 2.84106  Sterimol/B2: 3.9813  Sterimol/B3: 4.55285
  Sterimol/B4: 6.53436  Sterimol/L: 15.2077 
 
 Surface and Volume Properties
  Accessible surface: 568.763  Positive charged surface: 423.207  Negative charged surface: 145.555  Volume: 359.75
  Hydrophobic surface: 499.085  Hydrophilic surface: 69.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.