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NCID-ZINC01690618

 MMsINC code: MMs02322873
Type: Neutral
Formula: C7H11NO
SMILES:   O=C(N)CC1CCC=C1
InChI:   InChI=1/C7H11NO/c8-7(9)5-6-3-1-2-4-6/h1,3,6H,2,4-5H2,(H2,8,9)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -0.87275  SlogP: 0.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101675  Sterimol/B1: 2.74251  Sterimol/B2: 3.05938  Sterimol/B3: 3.21069
  Sterimol/B4: 3.67947  Sterimol/L: 10.2187 
 
 Surface and Volume Properties
  Accessible surface: 314.732  Positive charged surface: 224.992  Negative charged surface: 89.7406  Volume: 131.125
  Hydrophobic surface: 180.502  Hydrophilic surface: 134.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.