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ACROSORGANICS-ZINC02492197

 MMsINC code: MMs00013633
Type: Ionized
Formula: C10H16NO3-
SMILES:   O=C(NCC(=O)[O-])C1CCC(CC1)C
InChI:   InChI=1/C10H17NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h7-8H,2-6H2,1H3,(H,11,14)(H,12,13)/p-1/t7-,8+

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Potential Energy
Epot(MMFF94)=19.8332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -2.38914  SlogP: -0.3212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158946  Sterimol/B1: 2.43093  Sterimol/B2: 2.59712  Sterimol/B3: 4.55738
  Sterimol/B4: 5.23184  Sterimol/L: 13.3494 
 
 Surface and Volume Properties
  Accessible surface: 407.679  Positive charged surface: 275.297  Negative charged surface: 132.383  Volume: 195.125
  Hydrophobic surface: 263.345  Hydrophilic surface: 144.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00013632
ACROSORGANICS-ZINC02492197