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NCID-ZINC04214523

 MMsINC code: MMs02383141
Type: Neutral
Formula: C21H30O3
SMILES:   O(C(=O)C)C1CCC2C3C(C4C(CC3C)=CC(=O)CC4)CCC12C
InChI:   InChI=1/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h11-12,16-20H,4-10H2,1-3H3/t12-,16-,17-,18+,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -5.08214  SlogP: 4.3059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126299  Sterimol/B1: 2.36826  Sterimol/B2: 3.44388  Sterimol/B3: 4.17166
  Sterimol/B4: 8.07375  Sterimol/L: 15.5855 
 
 Surface and Volume Properties
  Accessible surface: 547.499  Positive charged surface: 374.302  Negative charged surface: 173.198  Volume: 333
  Hydrophobic surface: 436.693  Hydrophilic surface: 110.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.