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ACROSORGANICS-ZINC00403405

 MMsINC code: MMs00007620
Type: Ionized
Formula: C10H11O2-
SMILES:   O=C([O-])C(C)c1ccc(cc1)C
InChI:   InChI=1/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.196 g/mol  logS: -2.35189  SlogP: 0.84842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129497  Sterimol/B1: 3.4541  Sterimol/B2: 3.50245  Sterimol/B3: 4.05481
  Sterimol/B4: 4.24251  Sterimol/L: 11.0055 
 
 Surface and Volume Properties
  Accessible surface: 371.466  Positive charged surface: 202.376  Negative charged surface: 169.09  Volume: 168.375
  Hydrophobic surface: 273.449  Hydrophilic surface: 98.017
 
 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:


MMs00007619
ACROSORGANICS-ZINC00403405