MMsINC Database Search


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MMsINC code: MMs03766313

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccc(cc1OC)/C(=N/O)/CC

InChI:

InChI=1/C19H21NO5/c1-4-16(20-22)15-9-10-17(18(11-15)23-2)25-12-13-5-7-14(8-6-13)19(21)24-3/h5-11,22H,4,12H2,1-3H3/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.24 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.96453	SlogP: 3.9155	Reactive groups: 0

Topological Properties
Globularity: 0.0371974	Sterimol/B1: 2.50981	Sterimol/B2: 2.86531	Sterimol/B3: 4.34383
Sterimol/B4: 7.21165	Sterimol/L: 20.2041

Surface and Volume Properties
Accessible surface: 645.687	Positive charged surface: 457.72	Negative charged surface: 187.967	Volume: 332.375
Hydrophobic surface: 506.892	Hydrophilic surface: 138.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.