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ENAMINE-ZINC05447401

 MMsINC code: MMs01615496
Type: Neutral
Formula: C10H16NO3-
SMILES:   O=C(N)C1CCC(C(=O)[O-])(C)C1(C)C
InChI:   InChI=1/C10H17NO3/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H2,11,12)(H,13,14)/p-1/t6-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -1.62471  SlogP: -0.3359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.458614  Sterimol/B1: 2.35938  Sterimol/B2: 2.35974  Sterimol/B3: 5.19945
  Sterimol/B4: 5.58883  Sterimol/L: 10.7287 
 
 Surface and Volume Properties
  Accessible surface: 366.296  Positive charged surface: 227.939  Negative charged surface: 138.358  Volume: 193.125
  Hydrophobic surface: 176.106  Hydrophilic surface: 190.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01615497
ENAMINE-ZINC05447401