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PUBCHEM-ZINC01456910

 MMsINC code: MMs02807897
Type: Neutral
Formula: C9H15NO3
SMILES:   OC(=O)CCC(=O)NC1CCCC1
InChI:   InChI=1/C9H15NO3/c11-8(5-6-9(12)13)10-7-3-1-2-4-7/h7H,1-6H2,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=0.800537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.47871  SlogP: 0.91  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552242  Sterimol/B1: 2.51976  Sterimol/B2: 2.83387  Sterimol/B3: 3.14255
  Sterimol/B4: 4.39921  Sterimol/L: 14.0858 
 
 Surface and Volume Properties
  Accessible surface: 410.031  Positive charged surface: 294.103  Negative charged surface: 115.929  Volume: 182.125
  Hydrophobic surface: 268.003  Hydrophilic surface: 142.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02807898
PUBCHEM-ZINC01456910