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KEYORGANICS-ZINC04052039

 MMsINC code: MMs02119583
Type: Neutral
Formula: C18H20NO2P
SMILES:   P1(Oc2c(NC13CCCCC3)cccc2)(=O)c1ccccc1
InChI:   InChI=1/C18H20NO2P/c20-22(15-9-3-1-4-10-15)18(13-7-2-8-14-18)19-16-11-5-6-12-17(16)21-22/h1,3-6,9-12,19H,2,7-8,13-14H2/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=94.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.337 g/mol  logS: -4.35516  SlogP: 3.6847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176558  Sterimol/B1: 3.56089  Sterimol/B2: 3.80267  Sterimol/B3: 4.54752
  Sterimol/B4: 7.46833  Sterimol/L: 14.4301 
 
 Surface and Volume Properties
  Accessible surface: 519.343  Positive charged surface: 310.65  Negative charged surface: 208.693  Volume: 302.5
  Hydrophobic surface: 483.496  Hydrophilic surface: 35.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.