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PEAKDALE-ZINC01498889

 MMsINC code: MMs02611104
Type: Neutral
Formula: C16H27NO5
SMILES:   O(C(=O)C(NC(=O)CC1(CCCC1)CC(O)=O)C(CC)C)C
InChI:   InChI=1/C16H27NO5/c1-4-11(2)14(15(21)22-3)17-12(18)9-16(10-13(19)20)7-5-6-8-16/h11,14H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.394 g/mol  logS: -3.33754  SlogP: 2.1155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124888  Sterimol/B1: 2.96768  Sterimol/B2: 3.619  Sterimol/B3: 3.82826
  Sterimol/B4: 8.5505  Sterimol/L: 13.5788 
 
 Surface and Volume Properties
  Accessible surface: 576.771  Positive charged surface: 421.385  Negative charged surface: 155.386  Volume: 310
  Hydrophobic surface: 414.953  Hydrophilic surface: 161.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02611105
PEAKDALE-ZINC01498889