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NCID-ZINC01733705

 MMsINC code: MMs02356095
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-/m0/s1

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Potential Energy
Epot(MMFF94)=42.6848 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: 0.0980538  Sterimol/B1: 2.22105  Sterimol/B2: 3.10672  Sterimol/B3: 4.62835
  Sterimol/B4: 11.7422  Sterimol/L: 16.0881 
 
 Surface and Volume Properties
  Accessible surface: 647.27  Positive charged surface: 416.863  Negative charged surface: 230.406  Volume: 347.375
  Hydrophobic surface: 501.623  Hydrophilic surface: 145.647
 
 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.