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NCID-ZINC01733703

 MMsINC code: MMs02356093
Type: Neutral
Formula: C17H28NO5P
SMILES:   P(OCCCC)(OCCCC)(=O)C(C([N+](=O)[O-])C)c1ccccc1
InChI:   InChI=1/C17H28NO5P/c1-4-6-13-22-24(21,23-14-7-5-2)17(15(3)18(19)20)16-11-9-8-10-12-16/h8-12,15,17H,4-7,13-14H2,1-3H3/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=32.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.387 g/mol  logS: -4.5556  SlogP: 4.2447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0946766  Sterimol/B1: 2.20916  Sterimol/B2: 3.15717  Sterimol/B3: 4.47771
  Sterimol/B4: 11.6722  Sterimol/L: 15.9891 
 
 Surface and Volume Properties
  Accessible surface: 639.935  Positive charged surface: 419.64  Negative charged surface: 220.295  Volume: 348.5
  Hydrophobic surface: 501.872  Hydrophilic surface: 138.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.