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CHEMBLOCK-ZINC03669700

 MMsINC code: MMs00540015
Type: Neutral
Formula: C11H21NO
SMILES:   OC(CCC)C#CCN(CC)CC
InChI:   InChI=1/C11H21NO/c1-4-8-11(13)9-7-10-12(5-2)6-3/h11,13H,4-6,8,10H2,1-3H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.91275  SlogP: 1.49261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113644  Sterimol/B1: 2.3264  Sterimol/B2: 3.55786  Sterimol/B3: 4.88933
  Sterimol/B4: 5.17606  Sterimol/L: 13.8652 
 
 Surface and Volume Properties
  Accessible surface: 464.727  Positive charged surface: 343.1  Negative charged surface: 121.627  Volume: 216.5
  Hydrophobic surface: 325.098  Hydrophilic surface: 139.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00540016
CHEMBLOCK-ZINC03669700