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ENAMINE-ZINC06940313

 MMsINC code: MMs01714809
Type: Neutral
Formula: C18H27NO4
SMILES:   O(C(=O)C1CCN(CC1)CC(O)COCc1ccccc1)CC
InChI:   InChI=1/C18H27NO4/c1-2-23-18(21)16-8-10-19(11-9-16)12-17(20)14-22-13-15-6-4-3-5-7-15/h3-7,16-17,20H,2,8-14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.417 g/mol  logS: -2.24067  SlogP: 2.1056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412948  Sterimol/B1: 3.42771  Sterimol/B2: 3.63186  Sterimol/B3: 4.15913
  Sterimol/B4: 4.28955  Sterimol/L: 21.2416 
 
 Surface and Volume Properties
  Accessible surface: 644.08  Positive charged surface: 476.656  Negative charged surface: 167.424  Volume: 329.625
  Hydrophobic surface: 536.304  Hydrophilic surface: 107.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01714810
ENAMINE-ZINC06940313