MMsINC Database Search


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MMsINC code: MMs03224053

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(C)c1cc(ccc1OC)CC1N(CCc2c1cc(O)c(O)c2)C

InChI:

InChI=1/C19H23NO4/c1-20-7-6-13-10-16(21)17(22)11-14(13)15(20)8-12-4-5-18(23-2)19(9-12)24-3/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.274 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -2.64643	SlogP: 2.98214	Reactive groups: 0

Topological Properties
Globularity: 0.327881	Sterimol/B1: 2.22998	Sterimol/B2: 3.35919	Sterimol/B3: 5.0751
Sterimol/B4: 9.5109	Sterimol/L: 12.0177

Surface and Volume Properties
Accessible surface: 534.484	Positive charged surface: 408.144	Negative charged surface: 126.34	Volume: 321.375
Hydrophobic surface: 436.137	Hydrophilic surface: 98.347

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

MMs03224054
PUBCHEM-ZINC05209057