MMsINC Database Search


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MMsINC code: MMs01416275

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)NCc1ccc(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3273 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.28176	SlogP: 2.75182	Reactive groups: 0

Topological Properties
Globularity: 0.0276941	Sterimol/B1: 3.06906	Sterimol/B2: 4.2643	Sterimol/B3: 5.9354
Sterimol/B4: 5.94046	Sterimol/L: 19.7401

Surface and Volume Properties
Accessible surface: 661.098	Positive charged surface: 452.138	Negative charged surface: 208.96	Volume: 331.875
Hydrophobic surface: 557.49	Hydrophilic surface: 103.608

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.