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ACROSORGANICS-ZINC04262058

 MMsINC code: MMs00017180
Type: Neutral
Formula: C10H15NO2
SMILES:   O(C(=O)C1C2CC(C=C2)C1N)CC
InChI:   InChI=1/C10H15NO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6-9H,2,5,11H2,1H3/t6-,7+,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=46.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.29199  SlogP: 0.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126977  Sterimol/B1: 3.42522  Sterimol/B2: 3.45838  Sterimol/B3: 3.75487
  Sterimol/B4: 4.18237  Sterimol/L: 12.3214 
 
 Surface and Volume Properties
  Accessible surface: 393.793  Positive charged surface: 301.653  Negative charged surface: 92.1402  Volume: 187
  Hydrophobic surface: 260.401  Hydrophilic surface: 133.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00017181
ACROSORGANICS-ZINC04262058