MMsINC Database Search


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MMsINC code: MMs01772970

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(CCOc1ccc(cc1)C(OCC)=O)c1ccc(nc1CC)C

InChI:

InChI=1/C19H23NO4/c1-4-17-18(11-6-14(3)20-17)24-13-12-23-16-9-7-15(8-10-16)19(21)22-5-2/h6-11H,4-5,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9281 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -3.55933	SlogP: 3.58689	Reactive groups: 0

Topological Properties
Globularity: 0.0466527	Sterimol/B1: 2.39228	Sterimol/B2: 2.43693	Sterimol/B3: 5.60127
Sterimol/B4: 6.71512	Sterimol/L: 21.1485

Surface and Volume Properties
Accessible surface: 656.028	Positive charged surface: 447.162	Negative charged surface: 208.866	Volume: 331.75
Hydrophobic surface: 560.872	Hydrophilic surface: 95.156

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.