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MICROSOURCE-ZINC03977921

 MMsINC code: MMs02188526
Type: Neutral
Formula: C21H26O5
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(=O)CC12C)C(=O)CO
InChI:   InChI=1/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.434 g/mol  logS: -3.25109  SlogP: 1.7658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224771  Sterimol/B1: 2.60868  Sterimol/B2: 4.16924  Sterimol/B3: 5.17484
  Sterimol/B4: 5.54739  Sterimol/L: 14.3767 
 
 Surface and Volume Properties
  Accessible surface: 525.87  Positive charged surface: 316.128  Negative charged surface: 209.742  Volume: 333.375
  Hydrophobic surface: 317.005  Hydrophilic surface: 208.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.