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PUBCHEM-ZINC01544237

 MMsINC code: MMs02814115
Type: Ionized
Formula: C10H15O2-
SMILES:   O=C([O-])C(CCCCC)CC#C
InChI:   InChI=1/C10H16O2/c1-3-5-6-8-9(7-4-2)10(11)12/h2,9H,3,5-8H2,1H3,(H,11,12)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.64367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.228 g/mol  logS: -2.79197  SlogP: 0.956108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702683  Sterimol/B1: 2.82532  Sterimol/B2: 3.12376  Sterimol/B3: 3.90193
  Sterimol/B4: 4.46884  Sterimol/L: 14.5834 
 
 Surface and Volume Properties
  Accessible surface: 414.902  Positive charged surface: 246.753  Negative charged surface: 168.148  Volume: 187.25
  Hydrophobic surface: 308.756  Hydrophilic surface: 106.146
 
 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:


MMs02814114
PUBCHEM-ZINC01544237