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PUBCHEM-ZINC05133449

 MMsINC code: MMs03208368
Type: Neutral
Formula: C11H18N2O3
SMILES:   O=C1N(CC1N)CC1CCC(CC1)C(O)=O
InChI:   InChI=1/C11H18N2O3/c12-9-6-13(10(9)14)5-7-1-3-8(4-2-7)11(15)16/h7-9H,1-6,12H2,(H,15,16)/t7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -0.28189  SlogP: 0.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119855  Sterimol/B1: 2.34369  Sterimol/B2: 3.55822  Sterimol/B3: 3.67171
  Sterimol/B4: 6.18048  Sterimol/L: 12.5986 
 
 Surface and Volume Properties
  Accessible surface: 425.537  Positive charged surface: 267.571  Negative charged surface: 103.076  Volume: 218.625
  Hydrophobic surface: 225.342  Hydrophilic surface: 200.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03208369
PUBCHEM-ZINC05133449