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ACROSORGANICS-ZINC06071248

 MMsINC code: MMs00018822
Type: Ionized
Formula: C10H16NO+
SMILES:   Oc1cc(ccc1C)CC([NH3+])C
InChI:   InChI=1/C10H15NO/c1-7-3-4-9(5-8(2)11)6-10(7)12/h3-4,6,8,12H,5,11H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.21261  SlogP: 0.87349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100859  Sterimol/B1: 3.1883  Sterimol/B2: 3.56323  Sterimol/B3: 3.62314
  Sterimol/B4: 4.26325  Sterimol/L: 12.2026 
 
 Surface and Volume Properties
  Accessible surface: 393.091  Positive charged surface: 275.78  Negative charged surface: 117.312  Volume: 184.75
  Hydrophobic surface: 277.679  Hydrophilic surface: 115.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00018821
ACROSORGANICS-ZINC06071248