MMsINC Database Search


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MMsINC code: MMs01573640

Type: Neutral
Formula: C₁₉H₂₂N₂O₇

SMILES:

o1cccc1C(=O)Nc1cc(OC)c(OC)cc1C(OCC(=O)NCCC)=O

InChI:

InChI=1/C19H22N2O7/c1-4-7-20-17(22)11-28-19(24)12-9-15(25-2)16(26-3)10-13(12)21-18(23)14-6-5-8-27-14/h5-6,8-10H,4,7,11H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0301 kcal/mol

Physical Properties
Molecular Weight: 390.392 g/mol	logS: -4.29048	SlogP: 2.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0159088	Sterimol/B1: 2.74578	Sterimol/B2: 2.77658	Sterimol/B3: 7.06037
Sterimol/B4: 7.82956	Sterimol/L: 18.6355

Surface and Volume Properties
Accessible surface: 700.198	Positive charged surface: 499.008	Negative charged surface: 201.191	Volume: 357
Hydrophobic surface: 538.968	Hydrophilic surface: 161.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.