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MICROSOURCE-ZINC03977924

 MMsINC code: MMs02188529
Type: Neutral
Formula: C21H28O5
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)CO
InChI:   InChI=1/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16+,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.45 g/mol  logS: -3.3569  SlogP: 1.5576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134358  Sterimol/B1: 2.4334  Sterimol/B2: 4.53584  Sterimol/B3: 5.00039
  Sterimol/B4: 5.10054  Sterimol/L: 15.57 
 
 Surface and Volume Properties
  Accessible surface: 534.216  Positive charged surface: 358.502  Negative charged surface: 175.714  Volume: 340.75
  Hydrophobic surface: 319.217  Hydrophilic surface: 214.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.