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NCID-ZINC05437755

 MMsINC code: MMs02462197
Type: Ionized
Formula: C14H22NO4+
SMILES:   O1CC(O)C(O)C(O)(CC1)C[NH2+]Cc1ccccc1
InChI:   InChI=1/C14H21NO4/c16-12-9-19-7-6-14(18,13(12)17)10-15-8-11-4-2-1-3-5-11/h1-5,12-13,15-18H,6-10H2/p+1/t12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=73.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.333 g/mol  logS: -0.98662  SlogP: -1.1104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12007  Sterimol/B1: 3.21675  Sterimol/B2: 3.54824  Sterimol/B3: 4.13827
  Sterimol/B4: 4.93582  Sterimol/L: 14.2753 
 
 Surface and Volume Properties
  Accessible surface: 494.08  Positive charged surface: 351.501  Negative charged surface: 142.579  Volume: 265.625
  Hydrophobic surface: 383.995  Hydrophilic surface: 110.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02462196
NCID-ZINC05437755