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NANOSIN-ZINC02024018

MMsINC code: MMs02201388

Type: Ionized
Formula: C7H12NO3-
SMILES:   O=C([O-])CCCCCNC=O
InChI:   InChI=1/C7H13NO3/c9-6-8-5-3-1-2-4-7(10)11/h6H,1-5H2,(H,8,9)(H,10,11)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-4.80621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.177 g/mol  logS: -0.40291  SlogP: -0.9573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374672  Sterimol/B1: 2.36969  Sterimol/B2: 2.37065  Sterimol/B3: 2.55912
  Sterimol/B4: 3.80976  Sterimol/L: 13.919 
 
 Surface and Volume Properties
  Accessible surface: 374.03  Positive charged surface: 253.907  Negative charged surface: 120.123  Volume: 155.25
  Hydrophobic surface: 184.48  Hydrophilic surface: 189.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs02201387
NANOSIN-ZINC02024018