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NCID-ZINC01580309

 MMsINC code: MMs02237936
Type: Neutral
Formula: C10H21NO
SMILES:   OCCCC1NCC(CC1)CC
InChI:   InChI=1/C10H21NO/c1-2-9-5-6-10(11-8-9)4-3-7-12/h9-12H,2-8H2,1H3/t9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -1.02962  SlogP: 1.5371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151312  Sterimol/B1: 2.14966  Sterimol/B2: 3.21584  Sterimol/B3: 3.4691
  Sterimol/B4: 6.00083  Sterimol/L: 12.1061 
 
 Surface and Volume Properties
  Accessible surface: 399.273  Positive charged surface: 322.231  Negative charged surface: 77.042  Volume: 194.75
  Hydrophobic surface: 300.178  Hydrophilic surface: 99.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02237937
NCID-ZINC01580309