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NCID-ZINC01687653

 MMsINC code: MMs02320348
Type: Neutral
Formula: C12H24N2O4
SMILES:   OC(=O)C(NCCNC(CCC)C(O)=O)CCC
InChI:   InChI=1/C12H24N2O4/c1-3-5-9(11(15)16)13-7-8-14-10(6-4-2)12(17)18/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.334 g/mol  logS: -1.2045  SlogP: 0.6722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862071  Sterimol/B1: 2.55242  Sterimol/B2: 2.70564  Sterimol/B3: 4.66008
  Sterimol/B4: 6.78626  Sterimol/L: 15.0218 
 
 Surface and Volume Properties
  Accessible surface: 544.753  Positive charged surface: 393.709  Negative charged surface: 151.044  Volume: 266.625
  Hydrophobic surface: 308.447  Hydrophilic surface: 236.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02320349
NCID-ZINC01687653