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NCID-ZINC04429101

 MMsINC code: MMs02387267
Type: Neutral
Formula: C21H28O6
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)C(O)C3)C)C(=O)CC12C)C(=O)CO
InChI:   InChI=1/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15,18,22,24,27H,3-6,8-10H2,1-2H3/t12-,13+,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)=171.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.449 g/mol  logS: -2.1176  SlogP: 0.9606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136325  Sterimol/B1: 2.60463  Sterimol/B2: 3.79531  Sterimol/B3: 5.30606
  Sterimol/B4: 5.30942  Sterimol/L: 15.7007 
 
 Surface and Volume Properties
  Accessible surface: 553.097  Positive charged surface: 362.35  Negative charged surface: 190.747  Volume: 342.625
  Hydrophobic surface: 325.262  Hydrophilic surface: 227.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.