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IBS-ZINC02227720

 MMsINC code: MMs01809171
Type: Neutral
Formula: C17H31NO3
SMILES:   OC(=O)C(C(CC(=O)NC1CCCCC1)C)CCCCC
InChI:   InChI=1/C17H31NO3/c1-3-4-6-11-15(17(20)21)13(2)12-16(19)18-14-9-7-5-8-10-14/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.439 g/mol  logS: -3.97357  SlogP: 3.7426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600244  Sterimol/B1: 2.36692  Sterimol/B2: 3.51962  Sterimol/B3: 4.20923
  Sterimol/B4: 8.42943  Sterimol/L: 18.4244 
 
 Surface and Volume Properties
  Accessible surface: 603.329  Positive charged surface: 454.742  Negative charged surface: 148.587  Volume: 318.25
  Hydrophobic surface: 449.084  Hydrophilic surface: 154.245
 
 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


MMs01809172
IBS-ZINC02227720