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NCID-ZINC04945810

 MMsINC code: MMs02417540
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C1CC(N)CCC1)CC
InChI:   InChI=1/C9H17NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7-8H,2-6,10H2,1H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.72968  SlogP: 1.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104058  Sterimol/B1: 3.09747  Sterimol/B2: 3.48978  Sterimol/B3: 3.54339
  Sterimol/B4: 4.27593  Sterimol/L: 12.5034 
 
 Surface and Volume Properties
  Accessible surface: 390.351  Positive charged surface: 299.818  Negative charged surface: 90.5334  Volume: 180
  Hydrophobic surface: 286.721  Hydrophilic surface: 103.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02417541
NCID-ZINC04945810