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PUBCHEM-ZINC05426290

 MMsINC code: MMs03266966
Type: Neutral
Formula: C11H18N2O3
SMILES:   O=C1NC2C(N1)CCC2CCCCC(O)=O
InChI:   InChI=1/C11H18N2O3/c14-9(15)4-2-1-3-7-5-6-8-10(7)13-11(16)12-8/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -1.1784  SlogP: 1.0914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500668  Sterimol/B1: 2.48457  Sterimol/B2: 2.9093  Sterimol/B3: 3.01495
  Sterimol/B4: 5.70244  Sterimol/L: 15.3334 
 
 Surface and Volume Properties
  Accessible surface: 455.365  Positive charged surface: 332.374  Negative charged surface: 122.991  Volume: 216.25
  Hydrophobic surface: 235.251  Hydrophilic surface: 220.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03266967
PUBCHEM-ZINC05426290