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PUBCHEM-ZINC01842716

 MMsINC code: MMs02822283
Type: Neutral
Formula: C16H26N2O4
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CCNC(OC)=O
InChI:   InChI=1/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -1.9385  SlogP: 1.32277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303563  Sterimol/B1: 2.17713  Sterimol/B2: 3.77423  Sterimol/B3: 4.71909
  Sterimol/B4: 4.81915  Sterimol/L: 21.9457 
 
 Surface and Volume Properties
  Accessible surface: 635.701  Positive charged surface: 467.799  Negative charged surface: 167.902  Volume: 315.25
  Hydrophobic surface: 463.596  Hydrophilic surface: 172.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02822284
PUBCHEM-ZINC01842716