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NCID-ZINC01733209

 MMsINC code: MMs02355717
Type: Neutral
Formula: C10H13O3P
SMILES:   P(=O)(CC(O)=O)(CC)c1ccccc1
InChI:   InChI=1/C10H13O3P/c1-2-14(13,8-10(11)12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=12.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.185 g/mol  logS: -1.24917  SlogP: 0.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172131  Sterimol/B1: 2.46251  Sterimol/B2: 2.87211  Sterimol/B3: 4.23987
  Sterimol/B4: 6.47135  Sterimol/L: 12.4889 
 
 Surface and Volume Properties
  Accessible surface: 409.436  Positive charged surface: 233.822  Negative charged surface: 175.615  Volume: 200
  Hydrophobic surface: 279.4  Hydrophilic surface: 130.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02355718
NCID-ZINC01733209