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CHEMDIV-ZINC03683595

 MMsINC code: MMs00916716
Type: Ionized
Formula: C13H21N2O3+
SMILES:   o1cccc1C[NH2+]C1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C13H20N2O3/c1-2-17-13(16)15-7-5-11(6-8-15)14-10-12-4-3-9-18-12/h3-4,9,11,14H,2,5-8,10H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=-12.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -1.87555  SlogP: 1.2303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716745  Sterimol/B1: 2.31428  Sterimol/B2: 3.64458  Sterimol/B3: 3.98371
  Sterimol/B4: 6.13674  Sterimol/L: 17.2547 
 
 Surface and Volume Properties
  Accessible surface: 521.656  Positive charged surface: 381.48  Negative charged surface: 140.176  Volume: 257.125
  Hydrophobic surface: 430.191  Hydrophilic surface: 91.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00916715
CHEMDIV-ZINC03683595