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NCID-ZINC01692999

 MMsINC code: MMs02324604
Type: Neutral
Formula: C8H17NO
SMILES:   OC(CC)C1NCCCC1
InChI:   InChI=1/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.43807  SlogP: 0.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108546  Sterimol/B1: 2.62402  Sterimol/B2: 3.14823  Sterimol/B3: 3.65787
  Sterimol/B4: 4.03229  Sterimol/L: 11.1941 
 
 Surface and Volume Properties
  Accessible surface: 349.132  Positive charged surface: 279.029  Negative charged surface: 70.103  Volume: 162.25
  Hydrophobic surface: 275.314  Hydrophilic surface: 73.818
 
 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


MMs02324605
NCID-ZINC01692999