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PUBCHEM-ZINC02020107

 MMsINC code: MMs02855612
Type: Neutral
Formula: C10H23N3O3
SMILES:   OC(CCN)CNCCCCC(N)C(O)=O
InChI:   InChI=1/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=29.0283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.312 g/mol  logS: 0.65942  SlogP: -1.1321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303433  Sterimol/B1: 2.60296  Sterimol/B2: 3.33679  Sterimol/B3: 3.42629
  Sterimol/B4: 3.86122  Sterimol/L: 18.1815 
 
 Surface and Volume Properties
  Accessible surface: 513.595  Positive charged surface: 402.741  Negative charged surface: 110.854  Volume: 239.875
  Hydrophobic surface: 244.066  Hydrophilic surface: 269.529
 
 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


MMs02855613
PUBCHEM-ZINC02020107