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ENAMINE-ZINC03178306

 MMsINC code: MMs01296599
Type: Neutral
Formula: C13H20NO6P
SMILES:   P(OC(C)C)(OC(C)C)(=O)C(O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H20NO6P/c1-9(2)19-21(18,20-10(3)4)13(15)11-6-5-7-12(8-11)14(16)17/h5-10,13,15H,1-4H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=76.1552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.278 g/mol  logS: -3.15654  SlogP: 2.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161702  Sterimol/B1: 2.95385  Sterimol/B2: 3.77344  Sterimol/B3: 4.71746
  Sterimol/B4: 6.35541  Sterimol/L: 14.4846 
 
 Surface and Volume Properties
  Accessible surface: 546.079  Positive charged surface: 300.871  Negative charged surface: 245.207  Volume: 284.625
  Hydrophobic surface: 334.754  Hydrophilic surface: 211.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.