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PUBCHEM-ZINC00266719

 MMsINC code: MMs02648133
Type: Neutral
Formula: C11H17NO3
SMILES:   O=C1N(C(CC1)C(O)=O)C1CCCCC1
InChI:   InChI=1/C11H17NO3/c13-10-7-6-9(11(14)15)12(10)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -1.35663  SlogP: 1.3947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170749  Sterimol/B1: 3.20744  Sterimol/B2: 3.54691  Sterimol/B3: 3.93909
  Sterimol/B4: 4.38514  Sterimol/L: 11.5079 
 
 Surface and Volume Properties
  Accessible surface: 402.433  Positive charged surface: 287.651  Negative charged surface: 114.783  Volume: 204.25
  Hydrophobic surface: 295.854  Hydrophilic surface: 106.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02648134
PUBCHEM-ZINC00266719