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PUBCHEM-ZINC03902460

 MMsINC code: MMs03083860
Type: Neutral
Formula: C20H24O5
SMILES:   O(C(=O)C)c1cc2c(cc1)C1(O)C(C3CCC(=O)C3(CC1O)C)CC2
InChI:   InChI=1/C20H24O5/c1-11(21)25-13-4-6-14-12(9-13)3-5-16-15-7-8-17(22)19(15,2)10-18(23)20(14,16)24/h4,6,9,15-16,18,23-24H,3,5,7-8,10H2,1-2H3/t15-,16-,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.407 g/mol  logS: -3.03137  SlogP: 2.42337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224294  Sterimol/B1: 4.00329  Sterimol/B2: 4.01964  Sterimol/B3: 5.33279
  Sterimol/B4: 5.69155  Sterimol/L: 14.2919 
 
 Surface and Volume Properties
  Accessible surface: 538.546  Positive charged surface: 341.825  Negative charged surface: 196.72  Volume: 320.375
  Hydrophobic surface: 378.017  Hydrophilic surface: 160.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.