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PUBCHEM-ZINC05901815

 MMsINC code: MMs03436427
Type: Neutral
Formula: C13H20NO4P
SMILES:   P(O)(=O)(C(NCc1ccccc1)C(C)C)CC(O)=O
InChI:   InChI=1/C13H20NO4P/c1-10(2)13(19(17,18)9-12(15)16)14-8-11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.28 g/mol  logS: -1.1538  SlogP: 1.3095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704652  Sterimol/B1: 3.04456  Sterimol/B2: 3.18783  Sterimol/B3: 3.6609
  Sterimol/B4: 6.83442  Sterimol/L: 14.9419 
 
 Surface and Volume Properties
  Accessible surface: 508.544  Positive charged surface: 295.051  Negative charged surface: 213.493  Volume: 266.375
  Hydrophobic surface: 309.192  Hydrophilic surface: 199.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03436428
PUBCHEM-ZINC05901815