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PUBCHEM-ZINC02839249

 MMsINC code: MMs02934828
Type: Neutral
Formula: C9H16N2O3
SMILES:   O=C1NC(CCN1)CCCCC(O)=O
InChI:   InChI=1/C9H16N2O3/c12-8(13)4-2-1-3-7-5-6-10-9(14)11-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-28.9584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.43801  SlogP: 0.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486795  Sterimol/B1: 2.49505  Sterimol/B2: 2.63077  Sterimol/B3: 3.14636
  Sterimol/B4: 5.63354  Sterimol/L: 14.3061 
 
 Surface and Volume Properties
  Accessible surface: 420.372  Positive charged surface: 307.815  Negative charged surface: 112.557  Volume: 191
  Hydrophobic surface: 223.835  Hydrophilic surface: 196.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02934829
PUBCHEM-ZINC02839249