MMsINC Database Search


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MMsINC code: MMs02209625

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccc(N)cc1C(OCC)=O

InChI:

InChI=1/C22H17NO5/c1-2-27-22(26)18-9-12(23)3-6-15(18)21-16-7-4-13(24)10-19(16)28-20-11-14(25)5-8-17(20)21/h3-11,24H,2,23H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.346 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -5.79602	SlogP: 3.18549	Reactive groups: 1

Topological Properties
Globularity: 0.414392	Sterimol/B1: 2.12691	Sterimol/B2: 4.53772	Sterimol/B3: 7.53632
Sterimol/B4: 7.59531	Sterimol/L: 13.7037

Surface and Volume Properties
Accessible surface: 611.013	Positive charged surface: 382.672	Negative charged surface: 225.554	Volume: 342.375
Hydrophobic surface: 411.668	Hydrophilic surface: 199.345

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.