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IFLAB-ZINC04279121

 MMsINC code: MMs02035283
Type: Neutral
Formula: C17H29NO3
SMILES:   O(CCOCC(O)CNC(C)(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C17H29NO3/c1-5-14-6-8-16(9-7-14)21-11-10-20-13-15(19)12-18-17(2,3)4/h6-9,15,18-19H,5,10-13H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.423 g/mol  logS: -3.11307  SlogP: 2.39337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320301  Sterimol/B1: 3.03603  Sterimol/B2: 3.51153  Sterimol/B3: 3.88177
  Sterimol/B4: 5.1892  Sterimol/L: 20.643 
 
 Surface and Volume Properties
  Accessible surface: 631.246  Positive charged surface: 458.412  Negative charged surface: 172.834  Volume: 321
  Hydrophobic surface: 491.813  Hydrophilic surface: 139.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02035284
IFLAB-ZINC04279121