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AURORAFEINCHEMIE-ZINC02132568

 MMsINC code: MMs00451216
Type: Neutral
Formula: C23H30O5
SMILES:   O(C(=O)C)C1(OC(=O)C)CCC2C3C(CCC12C)c1c(cc(OC)cc1)CC3
InChI:   InChI=1/C23H30O5/c1-14(24)27-23(28-15(2)25)12-10-21-20-7-5-16-13-17(26-4)6-8-18(16)19(20)9-11-22(21,23)3/h6,8,13,19-21H,5,7,9-12H2,1-4H3/t19-,20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.488 g/mol  logS: -5.72028  SlogP: 4.37377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178846  Sterimol/B1: 2.90155  Sterimol/B2: 3.68538  Sterimol/B3: 5.5432
  Sterimol/B4: 7.1679  Sterimol/L: 16.6403 
 
 Surface and Volume Properties
  Accessible surface: 607.583  Positive charged surface: 420.598  Negative charged surface: 186.984  Volume: 376.375
  Hydrophobic surface: 544.196  Hydrophilic surface: 63.387
 
 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.