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CHEMDIV-ZINC02601592

 MMsINC code: MMs00883400
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9049 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: 0.0698217  Sterimol/B1: 2.99177  Sterimol/B2: 3.53044  Sterimol/B3: 3.63195
  Sterimol/B4: 7.53337  Sterimol/L: 16.8222 
 
 Surface and Volume Properties
  Accessible surface: 578.471  Positive charged surface: 439.657  Negative charged surface: 138.814  Volume: 317.375
  Hydrophobic surface: 427.367  Hydrophilic surface: 151.104
 
 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


MMs00883401
CHEMDIV-ZINC02601592