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PUBCHEM-ZINC03200681

 MMsINC code: MMs03007510
Type: Neutral
Formula: C7H13NO4
SMILES:   OC(=O)C(CC(N)C(O)=O)CC
InChI:   InChI=1/C7H13NO4/c1-2-4(6(9)10)3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: -0.07426  SlogP: -0.1008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235757  Sterimol/B1: 2.01796  Sterimol/B2: 2.90215  Sterimol/B3: 4.00505
  Sterimol/B4: 6.59331  Sterimol/L: 10.1273 
 
 Surface and Volume Properties
  Accessible surface: 358.206  Positive charged surface: 230.522  Negative charged surface: 127.684  Volume: 161.75
  Hydrophobic surface: 117.716  Hydrophilic surface: 240.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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


MMs03007511
PUBCHEM-ZINC03200681