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NCID-ZINC05955385

 MMsINC code: MMs02513085
Type: Neutral
Formula: C21H28O4
SMILES:   O1C23C(CCC45CC(OC)(CCC24C)C(=C)C5=O)C(CCC3)(C)C1=O
InChI:   InChI=1/C21H28O4/c1-13-15(22)19-9-6-14-17(2)7-5-8-21(14,25-16(17)23)18(19,3)10-11-20(13,12-19)24-4/h14H,1,5-12H2,2-4H3/t14-,17-,18-,19+,20+,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -3.2806  SlogP: 3.5829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.340622  Sterimol/B1: 2.91522  Sterimol/B2: 4.55834  Sterimol/B3: 5.59444
  Sterimol/B4: 6.0358  Sterimol/L: 12.7078 
 
 Surface and Volume Properties
  Accessible surface: 510.334  Positive charged surface: 348.847  Negative charged surface: 161.487  Volume: 330.375
  Hydrophobic surface: 381.158  Hydrophilic surface: 129.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.