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ACROSORGANICS-ZINC04262123

 MMsINC code: MMs00017254
Type: Ionized
Formula: C10H13O4-
SMILES:   OC1C(O)C(=CC=C1CCC)C(=O)[O-]
InChI:   InChI=1/C10H14O4/c1-2-3-6-4-5-7(10(13)14)9(12)8(6)11/h4-5,8-9,11-12H,2-3H2,1H3,(H,13,14)/p-1/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.51601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.21 g/mol  logS: -1.65921  SlogP: -0.8754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079532  Sterimol/B1: 2.69917  Sterimol/B2: 3.45461  Sterimol/B3: 3.57062
  Sterimol/B4: 4.10933  Sterimol/L: 12.5576 
 
 Surface and Volume Properties
  Accessible surface: 387.512  Positive charged surface: 229.744  Negative charged surface: 157.768  Volume: 181.75
  Hydrophobic surface: 214.849  Hydrophilic surface: 172.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00017253
ACROSORGANICS-ZINC04262123