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ACROSORGANICS-ZINC04027288

 MMsINC code: MMs00016524
Type: Neutral
Formula: C10H13NO2
SMILES:   Oc1cc2c(cc1O)CCNC2C
InChI:   InChI=1/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -0.91256  SlogP: 1.39997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942868  Sterimol/B1: 2.1643  Sterimol/B2: 2.53013  Sterimol/B3: 3.3447
  Sterimol/B4: 6.62379  Sterimol/L: 10.2089 
 
 Surface and Volume Properties
  Accessible surface: 365.536  Positive charged surface: 261.663  Negative charged surface: 103.873  Volume: 174.375
  Hydrophobic surface: 226.993  Hydrophilic surface: 138.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00016525
ACROSORGANICS-ZINC04027288