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ACROSORGANICS-ZINC00395524

 MMsINC code: MMs00007463
Type: Ionized
Formula: C10H11O2-
SMILES:   O=C([O-])C(Cc1ccccc1)C
InChI:   InChI=1/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(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)=25.3918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.196 g/mol  logS: -1.75989  SlogP: 0.61507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137651  Sterimol/B1: 2.26814  Sterimol/B2: 2.54239  Sterimol/B3: 4.16935
  Sterimol/B4: 4.72635  Sterimol/L: 11.4925 
 
 Surface and Volume Properties
  Accessible surface: 361.162  Positive charged surface: 194.237  Negative charged surface: 166.925  Volume: 168.875
  Hydrophobic surface: 262.528  Hydrophilic surface: 98.634
 
 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:


MMs00007462
ACROSORGANICS-ZINC00395524