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CHEMBLOCK-ZINC03669702

 MMsINC code: MMs00540019
Type: Neutral
Formula: C12H21NO2
SMILES:   O(C(CC)C#CCN(CC)CC)C(=O)C
InChI:   InChI=1/C12H21NO2/c1-5-12(15-11(4)14)9-8-10-13(6-2)7-3/h12H,5-7,10H2,1-4H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=18.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -2.0156  SlogP: 1.67331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946593  Sterimol/B1: 2.2673  Sterimol/B2: 2.65307  Sterimol/B3: 4.64407
  Sterimol/B4: 6.29783  Sterimol/L: 13.9488 
 
 Surface and Volume Properties
  Accessible surface: 496.451  Positive charged surface: 349.245  Negative charged surface: 147.206  Volume: 237.375
  Hydrophobic surface: 368.881  Hydrophilic surface: 127.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00540020
CHEMBLOCK-ZINC03669702