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NCID-ZINC01765058

 MMsINC code: MMs02369309
Type: Neutral
Formula: C12H17OP
SMILES:   P1(=O)(CC(C)C1(C)C)c1ccccc1
InChI:   InChI=1/C12H17OP/c1-10-9-14(13,12(10,2)3)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3/t10-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=80.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -2.13292  SlogP: 2.0331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175291  Sterimol/B1: 2.97844  Sterimol/B2: 3.77043  Sterimol/B3: 3.83005
  Sterimol/B4: 4.98914  Sterimol/L: 12.1301 
 
 Surface and Volume Properties
  Accessible surface: 412.443  Positive charged surface: 204.333  Negative charged surface: 165.491  Volume: 215.875
  Hydrophobic surface: 335.619  Hydrophilic surface: 76.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.