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CHEMBRIDGE-ZINC02250491

 MMsINC code: MMs00705374
Type: Neutral
Formula: C17H31NO3
SMILES:   OC(=O)C(C(CC(=O)NC1CCCCC1)C)CCC(C)C
InChI:   InChI=1/C17H31NO3/c1-12(2)9-10-15(17(20)21)13(3)11-16(19)18-14-7-5-4-6-8-14/h12-15H,4-11H2,1-3H3,(H,18,19)(H,20,21)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.439 g/mol  logS: -3.97357  SlogP: 3.5985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466004  Sterimol/B1: 1.98299  Sterimol/B2: 2.56982  Sterimol/B3: 4.77722
  Sterimol/B4: 7.35251  Sterimol/L: 17.4005 
 
 Surface and Volume Properties
  Accessible surface: 584.779  Positive charged surface: 443.307  Negative charged surface: 141.473  Volume: 318.125
  Hydrophobic surface: 423.934  Hydrophilic surface: 160.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00705375
CHEMBRIDGE-ZINC02250491