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IFLAB-ZINC04941394

 MMsINC code: MMs02068591
Type: Neutral
Formula: C17H23NO4
SMILES:   O1C(COC12CCCC2)CNC(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C17H23NO4/c1-20-14-6-4-13(5-7-14)10-16(19)18-11-15-12-21-17(22-15)8-2-3-9-17/h4-7,15H,2-3,8-12H2,1H3,(H,18,19)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -3.08886  SlogP: 2.03957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469105  Sterimol/B1: 3.3762  Sterimol/B2: 3.65778  Sterimol/B3: 4.21057
  Sterimol/B4: 4.36481  Sterimol/L: 19.3632 
 
 Surface and Volume Properties
  Accessible surface: 595.694  Positive charged surface: 450.29  Negative charged surface: 145.404  Volume: 303.375
  Hydrophobic surface: 526.647  Hydrophilic surface: 69.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.