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NCID-ZINC05712609

 MMsINC code: MMs02488530
Type: Ionized
Formula: C19H27O5-
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C(C(=O)[O-])C(CC3)C(=O)C
InChI:   InChI=1/C19H28O5/c1-10(20)12-4-5-13-14(17(12)18(22)23)8-9-19(3)15(13)6-7-16(19)24-11(2)21/h12-17H,4-9H2,1-3H3,(H,22,23)/p-1/t12-,13+,14-,15-,16-,17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.42 g/mol  logS: -3.21861  SlogP: 1.7257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783507  Sterimol/B1: 3.16308  Sterimol/B2: 3.97149  Sterimol/B3: 4.44835
  Sterimol/B4: 4.94065  Sterimol/L: 17.313 
 
 Surface and Volume Properties
  Accessible surface: 557.315  Positive charged surface: 359.928  Negative charged surface: 197.387  Volume: 327.25
  Hydrophobic surface: 413.89  Hydrophilic surface: 143.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02488529
NCID-ZINC05712609