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NCID-ZINC01570986

MMsINC code: MMs02231196

Type: Neutral
Formula: C11H23NO2
SMILES:   OC(=O)C(N)CCC(CC(C)(C)C)C
InChI:   InChI=1/C11H23NO2/c1-8(7-11(2,3)4)5-6-9(12)10(13)14/h8-9H,5-7,12H2,1-4H3,(H,13,14)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.1907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.31 g/mol  logS: -3.41326  SlogP: 2.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100742  Sterimol/B1: 1.969  Sterimol/B2: 2.98748  Sterimol/B3: 3.66109
  Sterimol/B4: 5.64636  Sterimol/L: 13.516 
 
 Surface and Volume Properties
  Accessible surface: 441.59  Positive charged surface: 311.777  Negative charged surface: 129.814  Volume: 219.625
  Hydrophobic surface: 231.739  Hydrophilic surface: 209.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.