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NCID-ZINC04896387

 MMsINC code: MMs02413460
Type: Neutral
Formula: C20H30O6
SMILES:   O1C2C(C3CCC(OC(=O)CC)C3(CC2(CCC(O)=O)C)C)CCC1=O
InChI:   InChI=1/C20H30O6/c1-4-16(23)25-14-7-6-13-12-5-8-17(24)26-18(12)19(2,10-9-15(21)22)11-20(13,14)3/h12-14,18H,4-11H2,1-3H3,(H,21,22)/t12-,13+,14+,18+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.454 g/mol  logS: -2.53992  SlogP: 3.3211  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172785  Sterimol/B1: 4.20859  Sterimol/B2: 4.28268  Sterimol/B3: 5.88018
  Sterimol/B4: 6.31916  Sterimol/L: 16.0095 
 
 Surface and Volume Properties
  Accessible surface: 600.86  Positive charged surface: 402.586  Negative charged surface: 198.275  Volume: 350.625
  Hydrophobic surface: 374.267  Hydrophilic surface: 226.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02413461
NCID-ZINC04896387