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NCID-ZINC05922999

 MMsINC code: MMs02511408
Type: Neutral
Formula: C21H30O4
SMILES:   OC1C2C3C(CCC2(C)C(CC)C1=O)C1(C(CC3O)=CC(=O)CC1)C
InChI:   InChI=1/C21H30O4/c1-4-13-18(24)19(25)17-16-14(6-8-21(13,17)3)20(2)7-5-12(22)9-11(20)10-15(16)23/h9,13-17,19,23,25H,4-8,10H2,1-3H3/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)=132.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -3.95958  SlogP: 2.6651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16608  Sterimol/B1: 2.48572  Sterimol/B2: 3.28905  Sterimol/B3: 5.16047
  Sterimol/B4: 5.34435  Sterimol/L: 14.9104 
 
 Surface and Volume Properties
  Accessible surface: 535.501  Positive charged surface: 363.698  Negative charged surface: 171.802  Volume: 338.875
  Hydrophobic surface: 338.247  Hydrophilic surface: 197.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.