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NCID-ZINC05884834

 MMsINC code: MMs02509725
Type: Ionized
Formula: C10H17NO5
SMILES:   O(C(=O)C)C1C[NH+]2C(C([O-])C1O)C(O)CC2
InChI:   InChI=1/C10H16NO5/c1-5(12)16-7-4-11-3-2-6(13)8(11)10(15)9(7)14/h6-10,13-14H,2-4H2,1H3/q-1/p+1/t6-,7+,8-,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.248 g/mol  logS: 0.15708  SlogP: -2.8902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935385  Sterimol/B1: 2.79428  Sterimol/B2: 3.38857  Sterimol/B3: 3.90485
  Sterimol/B4: 5.20452  Sterimol/L: 12.7728 
 
 Surface and Volume Properties
  Accessible surface: 419.426  Positive charged surface: 290.896  Negative charged surface: 128.53  Volume: 209.25
  Hydrophobic surface: 266.737  Hydrophilic surface: 152.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02509724
NCID-ZINC05884834