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AURORAFEINCHEMIE-ZINC02391379

 MMsINC code: MMs00452970
Type: Neutral
Formula: C10H13O3P
SMILES:   P1(Oc2cc(ccc2C1)C)(OCC)=O
InChI:   InChI=1/C10H13O3P/c1-3-12-14(11)7-9-5-4-8(2)6-10(9)13-14/h4-6H,3,7H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=38.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.185 g/mol  logS: -2.23699  SlogP: 2.31322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444653  Sterimol/B1: 2.53266  Sterimol/B2: 3.21548  Sterimol/B3: 4.60772
  Sterimol/B4: 4.7183  Sterimol/L: 14.072 
 
 Surface and Volume Properties
  Accessible surface: 431.643  Positive charged surface: 265.216  Negative charged surface: 166.427  Volume: 198
  Hydrophobic surface: 353.347  Hydrophilic surface: 78.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.