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ACROSORGANICS-ZINC00039089

 MMsINC code: MMs00002927
Type: Neutral
Formula: C9H13NO3
SMILES:   Oc1cc(ccc1O)C(O)CNC
InChI:   InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -0.19894  SlogP: 0.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833098  Sterimol/B1: 2.1369  Sterimol/B2: 3.45299  Sterimol/B3: 4.25115
  Sterimol/B4: 4.25625  Sterimol/L: 13.0413 
 
 Surface and Volume Properties
  Accessible surface: 393.792  Positive charged surface: 283.763  Negative charged surface: 110.029  Volume: 178.625
  Hydrophobic surface: 236.406  Hydrophilic surface: 157.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00002928
ACROSORGANICS-ZINC00039089