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IFLAB-ZINC04305163

 MMsINC code: MMs02038222
Type: Neutral
Formula: C18H29NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1cc(cc(C)c1C)C)C
InChI:   InChI=1/C18H29NO3/c1-12-6-13(2)16(5)18(7-12)21-11-17(20)10-19-8-14(3)22-15(4)9-19/h6-7,14-15,17,20H,8-11H2,1-5H3/t14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.18482  SlogP: 2.46076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500988  Sterimol/B1: 2.12236  Sterimol/B2: 2.98854  Sterimol/B3: 4.63474
  Sterimol/B4: 7.63517  Sterimol/L: 17.8719 
 
 Surface and Volume Properties
  Accessible surface: 616.786  Positive charged surface: 448.198  Negative charged surface: 168.587  Volume: 327.375
  Hydrophobic surface: 523.337  Hydrophilic surface: 93.449
 
 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


MMs02038223
IFLAB-ZINC04305163