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PUBCHEM-ZINC04795512

 MMsINC code: MMs03172306
Type: Neutral
Formula: C12H17NO3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)NCCC
InChI:   InChI=1/C12H17NO3/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(15)16/h3-4,7-10H,2,5-6H2,1H3,(H,13,14)(H,15,16)/t7-,8+,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=29.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -0.63257  SlogP: 1.0355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929561  Sterimol/B1: 3.33181  Sterimol/B2: 3.61162  Sterimol/B3: 3.96865
  Sterimol/B4: 5.10686  Sterimol/L: 13.5038 
 
 Surface and Volume Properties
  Accessible surface: 444.102  Positive charged surface: 315.007  Negative charged surface: 129.095  Volume: 219.5
  Hydrophobic surface: 282.671  Hydrophilic surface: 161.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03172307
PUBCHEM-ZINC04795512