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NCID-ZINC01678324

 MMsINC code: MMs02313120
Type: Ionized
Formula: C10H15O2-
SMILES:   O=C([O-])C12CCC(CC1)C2(C)C
InChI:   InChI=1/C10H16O2/c1-9(2)7-3-5-10(9,6-4-7)8(11)12/h7H,3-6H2,1-2H3,(H,11,12)/p-1/t7-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.228 g/mol  logS: -2.83152  SlogP: 0.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.804782  Sterimol/B1: 2.44269  Sterimol/B2: 3.58441  Sterimol/B3: 4.91169
  Sterimol/B4: 5.24067  Sterimol/L: 7.59861 
 
 Surface and Volume Properties
  Accessible surface: 337.928  Positive charged surface: 222.322  Negative charged surface: 115.606  Volume: 172
  Hydrophobic surface: 239.047  Hydrophilic surface: 98.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02313119
NCID-ZINC01678324