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AURORAFEINCHEMIE-ZINC02565729

 MMsINC code: MMs00454871
Type: Neutral
Formula: C9H13O3PS
SMILES:   S(C(P(O)(O)=O)c1ccccc1)CC
InChI:   InChI=1/C9H13O3PS/c1-2-14-9(13(10,11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,10,11,12)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=19.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.24 g/mol  logS: -1.88874  SlogP: 1.6413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135782  Sterimol/B1: 2.43044  Sterimol/B2: 2.95715  Sterimol/B3: 4.08368
  Sterimol/B4: 5.92813  Sterimol/L: 12.5074 
 
 Surface and Volume Properties
  Accessible surface: 415.002  Positive charged surface: 239.644  Negative charged surface: 175.357  Volume: 203.125
  Hydrophobic surface: 256.237  Hydrophilic surface: 158.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.