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PUBCHEM-ZINC05115013

 MMsINC code: MMs03203209
Type: Neutral
Formula: C10H14N2O2
SMILES:   O1CC(Cc2[nH]cnc2)C(CC)C1=O
InChI:   InChI=1/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12)/t7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -1.4093  SlogP: 1.15137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904692  Sterimol/B1: 3.12153  Sterimol/B2: 3.15928  Sterimol/B3: 3.2672
  Sterimol/B4: 4.67346  Sterimol/L: 12.7489 
 
 Surface and Volume Properties
  Accessible surface: 391.564  Positive charged surface: 295.362  Negative charged surface: 96.2021  Volume: 190.125
  Hydrophobic surface: 269.147  Hydrophilic surface: 122.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03203210
PUBCHEM-ZINC05115013