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NCID-ZINC05734831

 MMsINC code: MMs02492710
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)CC1NCCCC1)CC
InChI:   InChI=1/C9H17NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h8,10H,2-7H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=2.92178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.72893  SlogP: 1.0817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527261  Sterimol/B1: 2.72327  Sterimol/B2: 3.13228  Sterimol/B3: 3.65304
  Sterimol/B4: 4.06185  Sterimol/L: 13.4686 
 
 Surface and Volume Properties
  Accessible surface: 398.264  Positive charged surface: 318.56  Negative charged surface: 79.7034  Volume: 181.625
  Hydrophobic surface: 327.637  Hydrophilic surface: 70.627
 
 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


MMs02492711
NCID-ZINC05734831