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PUBCHEM-ZINC03175562

 MMsINC code: MMs03005282
Type: Neutral
Formula: C10H17NO5
SMILES:   OC(=O)C(NC(=O)CCC(O)=O)CC(C)C
InChI:   InChI=1/C10H17NO5/c1-6(2)5-7(10(15)16)11-8(12)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.248 g/mol  logS: -1.07805  SlogP: 0.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100112  Sterimol/B1: 1.97287  Sterimol/B2: 3.08573  Sterimol/B3: 4.76974
  Sterimol/B4: 6.7346  Sterimol/L: 14.1337 
 
 Surface and Volume Properties
  Accessible surface: 465.189  Positive charged surface: 300.091  Negative charged surface: 165.098  Volume: 218.625
  Hydrophobic surface: 204.598  Hydrophilic surface: 260.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03005283
PUBCHEM-ZINC03175562