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AURORAFEINCHEMIE-ZINC04025399

 MMsINC code: MMs00461277
Type: Neutral
Formula: C23H28O4
SMILES:   O=C1CCC2(C(=C1)CCC1C3CC=C(C(=O)COC(=O)C)C3(CC=C12)C)C
InChI:   InChI=1/C23H28O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h7,9,12,17-18H,4-6,8,10-11,13H2,1-3H3/t17-,18-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.473 g/mol  logS: -5.31194  SlogP: 4.1069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.09446  Sterimol/B1: 3.14032  Sterimol/B2: 3.51979  Sterimol/B3: 4.30977
  Sterimol/B4: 7.39757  Sterimol/L: 16.6288 
 
 Surface and Volume Properties
  Accessible surface: 590.98  Positive charged surface: 366.539  Negative charged surface: 224.441  Volume: 360.25
  Hydrophobic surface: 412.799  Hydrophilic surface: 178.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.