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NCID-ZINC05105833

 MMsINC code: MMs02442076
Type: Ionized
Formula: C10H13O3-
SMILES:   O=C(C)C1(CC=CCC1C(=O)[O-])C
InChI:   InChI=1/C10H14O3/c1-7(11)10(2)6-4-3-5-8(10)9(12)13/h3-4,8H,5-6H2,1-2H3,(H,12,13)/p-1/t8-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.211 g/mol  logS: -0.31877  SlogP: 0.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39727  Sterimol/B1: 2.68558  Sterimol/B2: 3.86647  Sterimol/B3: 5.10492
  Sterimol/B4: 5.35668  Sterimol/L: 9.40491 
 
 Surface and Volume Properties
  Accessible surface: 354.046  Positive charged surface: 208.707  Negative charged surface: 145.338  Volume: 176.75
  Hydrophobic surface: 223.433  Hydrophilic surface: 130.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02442075
NCID-ZINC05105833