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PUBCHEM-ZINC06795283

 MMsINC code: MMs03862823
Type: Ionized
Formula: C19H25O3-
SMILES:   O=C1CCC2C3C(C4CCC(C(=O)[O-])C4(CC3)C)CCC2=C1
InChI:   InChI=1/C19H26O3/c1-19-9-8-14-13-5-3-12(20)10-11(13)2-4-15(14)16(19)6-7-17(19)18(21)22/h10,13-17H,2-9H2,1H3,(H,21,22)/p-1/t13-,14+,15+,16+,17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.406 g/mol  logS: -5.41796  SlogP: 2.4943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155202  Sterimol/B1: 2.04172  Sterimol/B2: 3.50641  Sterimol/B3: 5.06947
  Sterimol/B4: 5.85783  Sterimol/L: 14.8502 
 
 Surface and Volume Properties
  Accessible surface: 498.479  Positive charged surface: 332.493  Negative charged surface: 165.986  Volume: 303.125
  Hydrophobic surface: 362.599  Hydrophilic surface: 135.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03862822
PUBCHEM-ZINC06795283