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CHEMBRIDGE-ZINC04842712

 MMsINC code: MMs00800058
Type: Neutral
Formula: C19H29NO4
SMILES:   O1C(CN(CC1C)CCOCCOc1ccccc1C(=O)CC)C
InChI:   InChI=1/C19H29NO4/c1-4-18(21)17-7-5-6-8-19(17)23-12-11-22-10-9-20-13-15(2)24-16(3)14-20/h5-8,15-16H,4,9-14H2,1-3H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.444 g/mol  logS: -2.93573  SlogP: 2.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164312  Sterimol/B1: 2.25445  Sterimol/B2: 4.20265  Sterimol/B3: 5.28333
  Sterimol/B4: 8.69444  Sterimol/L: 14.7573 
 
 Surface and Volume Properties
  Accessible surface: 641.892  Positive charged surface: 491.118  Negative charged surface: 150.774  Volume: 347.75
  Hydrophobic surface: 543.597  Hydrophilic surface: 98.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00800059
CHEMBRIDGE-ZINC04842712