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AURORAFEINCHEMIE-ZINC04025666

 MMsINC code: MMs00461342
Type: Neutral
Formula: C21H30O4
SMILES:   O1CCOC12CC13OC1CC1C4CCC(=O)C4(CCC1C3(CC2)C)C
InChI:   InChI=1/C21H30O4/c1-18-6-5-15-13(14(18)3-4-16(18)22)11-17-21(25-17)12-20(23-9-10-24-20)8-7-19(15,21)2/h13-15,17H,3-12H2,1-2H3/t13-,14+,15+,17+,18+,19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -3.37191  SlogP: 3.4726  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121805  Sterimol/B1: 2.28967  Sterimol/B2: 4.21346  Sterimol/B3: 4.42682
  Sterimol/B4: 5.36959  Sterimol/L: 15.4169 
 
 Surface and Volume Properties
  Accessible surface: 526.093  Positive charged surface: 390.522  Negative charged surface: 135.571  Volume: 334.375
  Hydrophobic surface: 434.811  Hydrophilic surface: 91.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.