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IFLAB-ZINC04279107

 MMsINC code: MMs02035257
Type: Neutral
Formula: C19H31NO4
SMILES:   O1C(CN(CC1C)CC(O)COCCOc1ccc(cc1)CC)C
InChI:   InChI=1/C19H31NO4/c1-4-17-5-7-19(8-6-17)23-10-9-22-14-18(21)13-20-11-15(2)24-16(3)12-20/h5-8,15-16,18,21H,4,9-14H2,1-3H3/t15-,16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -3.20829  SlogP: 2.11447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061065  Sterimol/B1: 3.67449  Sterimol/B2: 3.93268  Sterimol/B3: 4.86323
  Sterimol/B4: 5.45701  Sterimol/L: 20.6631 
 
 Surface and Volume Properties
  Accessible surface: 680.69  Positive charged surface: 513.241  Negative charged surface: 167.449  Volume: 353.5
  Hydrophobic surface: 551.918  Hydrophilic surface: 128.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02035258
IFLAB-ZINC04279107