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PUBCHEM-ZINC03194631

 MMsINC code: MMs03006947
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)CCCC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C12H21NO3/c1-9-5-3-6-10(2)13(9)11(14)7-4-8-12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10+

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Potential Energy
Epot(MMFF94)=176.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -1.02714  SlogP: 2.0308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10997  Sterimol/B1: 2.1159  Sterimol/B2: 2.77398  Sterimol/B3: 3.58509
  Sterimol/B4: 7.07981  Sterimol/L: 13.5465 
 
 Surface and Volume Properties
  Accessible surface: 449.631  Positive charged surface: 324.174  Negative charged surface: 125.457  Volume: 227.25
  Hydrophobic surface: 294.227  Hydrophilic surface: 155.404
 
 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


MMs03006948
PUBCHEM-ZINC03194631