MMsINC Database Search


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MMsINC code: MMs01580392

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(CC)c1cc(NC(=O)COC(=O)c2ccc(O)cc2)ccc1OCC

InChI:

InChI=1/C19H21NO6/c1-3-24-16-10-7-14(11-17(16)25-4-2)20-18(22)12-26-19(23)13-5-8-15(21)9-6-13/h5-11,21H,3-4,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.598 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -4.15627	SlogP: 2.9851	Reactive groups: 0

Topological Properties
Globularity: 0.0204471	Sterimol/B1: 2.56368	Sterimol/B2: 3.28353	Sterimol/B3: 3.30468
Sterimol/B4: 9.28399	Sterimol/L: 19.3322

Surface and Volume Properties
Accessible surface: 670.4	Positive charged surface: 443.742	Negative charged surface: 226.658	Volume: 336.75
Hydrophobic surface: 478.259	Hydrophilic surface: 192.141

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.