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ACROSORGANICS-ZINC00039089

 MMsINC code: MMs00002928
Type: Ionized
Formula: C9H14NO3+
SMILES:   Oc1cc(ccc1O)C(O)C[NH2+]C
InChI:   InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -0.17455  SlogP: -0.5801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891154  Sterimol/B1: 2.39769  Sterimol/B2: 3.58573  Sterimol/B3: 4.10726
  Sterimol/B4: 4.55863  Sterimol/L: 13.025 
 
 Surface and Volume Properties
  Accessible surface: 394.354  Positive charged surface: 299.375  Negative charged surface: 94.9788  Volume: 180.125
  Hydrophobic surface: 212.826  Hydrophilic surface: 181.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00002927
ACROSORGANICS-ZINC00039089