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NCID-ZINC01712901

 MMsINC code: MMs02339607
Type: Ionized
Formula: C10H16NO4-
SMILES:   O=C([O-])C1(CCC([NH3+])(C(=O)[O-])C1(C)C)C
InChI:   InChI=1/C10H17NO4/c1-8(2)9(3,6(12)13)4-5-10(8,11)7(14)15/h4-5,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=26.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -0.88603  SlogP: -2.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.58835  Sterimol/B1: 2.19565  Sterimol/B2: 2.97045  Sterimol/B3: 4.90449
  Sterimol/B4: 5.59033  Sterimol/L: 9.95283 
 
 Surface and Volume Properties
  Accessible surface: 366.129  Positive charged surface: 213.34  Negative charged surface: 152.789  Volume: 198.875
  Hydrophobic surface: 170.046  Hydrophilic surface: 196.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs02339606
NCID-ZINC01712901