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FDA-ZINC01530568

 MMsINC code: MMs01725459
Type: Neutral
Formula: C18H29NO3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CCOCC1CC1
InChI:   InChI=1/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -2.46046  SlogP: 2.39337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247407  Sterimol/B1: 3.2281  Sterimol/B2: 4.10739  Sterimol/B3: 4.15102
  Sterimol/B4: 4.45405  Sterimol/L: 22.3914 
 
 Surface and Volume Properties
  Accessible surface: 669.967  Positive charged surface: 479.001  Negative charged surface: 190.966  Volume: 333.25
  Hydrophobic surface: 509.048  Hydrophilic surface: 160.919
 
 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


MMs01725460
FDA-ZINC01530568