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NCID-ZINC05412169

 MMsINC code: MMs02460524
Type: Ionized
Formula: C19H23O5-
SMILES:   O1\C(=C/C#CC#CC)\C(OC(=O)CC(C)C)C([O-])C12OCCCC2
InChI:   InChI=1/C19H23O5/c1-4-5-6-7-10-15-17(23-16(20)13-14(2)3)18(21)19(24-15)11-8-9-12-22-19/h10,14,17-18H,8-9,11-13H2,1-3H3/q-1/b15-10-/t17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.388 g/mol  logS: -4.97837  SlogP: 2.58102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168371  Sterimol/B1: 2.55362  Sterimol/B2: 3.8467  Sterimol/B3: 5.57771
  Sterimol/B4: 10.5338  Sterimol/L: 16.1468 
 
 Surface and Volume Properties
  Accessible surface: 632.26  Positive charged surface: 378.625  Negative charged surface: 203.226  Volume: 334.875
  Hydrophobic surface: 504.081  Hydrophilic surface: 128.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02460523
NCID-ZINC05412169