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PUBCHEM-ZINC03175561

 MMsINC code: MMs03005280
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9424 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: 0.100204  Sterimol/B1: 2.51902  Sterimol/B2: 2.56409  Sterimol/B3: 4.18411
  Sterimol/B4: 7.29149  Sterimol/L: 14.1111 
 
 Surface and Volume Properties
  Accessible surface: 463.411  Positive charged surface: 300.057  Negative charged surface: 163.354  Volume: 218.25
  Hydrophobic surface: 201.915  Hydrophilic surface: 261.496
 
 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


MMs03005281
PUBCHEM-ZINC03175561