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CHEMDIV-ZINC02601593

 MMsINC code: MMs00883402
Type: Neutral
Formula: C17H31NO3
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)CCCCC)C(C)C
InChI:   InChI=1/C17H31NO3/c1-4-5-6-7-13-8-10-14(11-9-13)16(19)18-15(12(2)3)17(20)21/h12-15H,4-11H2,1-3H3,(H,18,19)(H,20,21)/t13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.439 g/mol  logS: -4.92032  SlogP: 3.5985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903599  Sterimol/B1: 2.84665  Sterimol/B2: 3.36398  Sterimol/B3: 3.9868
  Sterimol/B4: 7.71437  Sterimol/L: 16.3595 
 
 Surface and Volume Properties
  Accessible surface: 583.94  Positive charged surface: 433.412  Negative charged surface: 150.528  Volume: 316.625
  Hydrophobic surface: 433.855  Hydrophilic surface: 150.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00883403
CHEMDIV-ZINC02601593