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NCID-ZINC01697850

 MMsINC code: MMs02328303
Type: Ionized
Formula: C13H17O2-
SMILES:   O=C([O-])c1ccc(cc1)CC(CCC)C
InChI:   InChI=1/C13H18O2/c1-3-4-10(2)9-11-5-7-12(8-6-11)13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.277 g/mol  logS: -4.66475  SlogP: 2.02877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713686  Sterimol/B1: 3.26671  Sterimol/B2: 3.34458  Sterimol/B3: 3.52506
  Sterimol/B4: 4.15788  Sterimol/L: 15.2563 
 
 Surface and Volume Properties
  Accessible surface: 450.835  Positive charged surface: 271.877  Negative charged surface: 178.959  Volume: 221.625
  Hydrophobic surface: 323.873  Hydrophilic surface: 126.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02328302
NCID-ZINC01697850