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ENAMINE-ZINC06552533

 MMsINC code: MMs01672346
Type: Neutral
Formula: C18H31NO4
SMILES:   O(CC(O)CNCCCOC)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C18H31NO4/c1-18(2,3)16-11-15(22-5)7-8-17(16)23-13-14(20)12-19-9-6-10-21-4/h7-8,11,14,19-20H,6,9-10,12-13H2,1-5H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.449 g/mol  logS: -3.10058  SlogP: 2.3585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282841  Sterimol/B1: 2.57363  Sterimol/B2: 3.5599  Sterimol/B3: 3.68526
  Sterimol/B4: 8.12488  Sterimol/L: 20.6475 
 
 Surface and Volume Properties
  Accessible surface: 654.002  Positive charged surface: 521.127  Negative charged surface: 132.875  Volume: 343.375
  Hydrophobic surface: 526.096  Hydrophilic surface: 127.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01672347
ENAMINE-ZINC06552533