MMsINC Database Search


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MMsINC code: MMs01441016

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H21NO5/c1-3-24-17-10-6-15(7-11-17)20-18(21)13-25-19(22)12-14-4-8-16(23-2)9-5-14/h4-11H,3,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.569 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.25248	SlogP: 2.81827	Reactive groups: 1

Topological Properties
Globularity: 0.01779	Sterimol/B1: 2.93638	Sterimol/B2: 3.61685	Sterimol/B3: 3.80995
Sterimol/B4: 4.08023	Sterimol/L: 23.8367

Surface and Volume Properties
Accessible surface: 656.162	Positive charged surface: 451.041	Negative charged surface: 205.121	Volume: 331.5
Hydrophobic surface: 530.604	Hydrophilic surface: 125.558

Pharmacophoric Properties
Hydrogen bond donors: 1	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.