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PUBCHEM-ZINC05577319

 MMsINC code: MMs03312423
Type: Neutral
Formula: C18H27NO3
SMILES:   O(C)c1cc(ccc1OC)C1N(CCC2(O)C1CCCC2)C
InChI:   InChI=1/C18H27NO3/c1-19-11-10-18(20)9-5-4-6-14(18)17(19)13-7-8-15(21-2)16(12-13)22-3/h7-8,12,14,17,20H,4-6,9-11H2,1-3H3/t14-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -2.85086  SlogP: 3.0972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248886  Sterimol/B1: 2.48606  Sterimol/B2: 3.69163  Sterimol/B3: 5.82133
  Sterimol/B4: 6.81608  Sterimol/L: 13.9632 
 
 Surface and Volume Properties
  Accessible surface: 539.385  Positive charged surface: 466.317  Negative charged surface: 73.0682  Volume: 310.125
  Hydrophobic surface: 488.573  Hydrophilic surface: 50.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03312424
PUBCHEM-ZINC05577319