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NCID-ZINC01561387

 MMsINC code: MMs02223566
Type: Neutral
Formula: C13H13OP
SMILES:   P1(=O)(CCc2c3c(ccc12)cccc3)C
InChI:   InChI=1/C13H13OP/c1-15(14)9-8-12-11-5-3-2-4-10(11)6-7-13(12)15/h2-7H,8-9H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=58.1403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.22 g/mol  logS: -2.98787  SlogP: 1.94387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564753  Sterimol/B1: 2.49833  Sterimol/B2: 3.67361  Sterimol/B3: 4.35416
  Sterimol/B4: 4.9021  Sterimol/L: 12.761 
 
 Surface and Volume Properties
  Accessible surface: 411.284  Positive charged surface: 224.753  Negative charged surface: 175.723  Volume: 212.375
  Hydrophobic surface: 356.212  Hydrophilic surface: 55.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.