MMsINC Database Search


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MMsINC code: MMs03479613

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O(CC(OCC(=O)c1c2c([nH]c1)cccc2)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H17NO4/c24-21(19-12-23-20-8-4-3-7-18(19)20)13-27-22(25)14-26-17-10-9-15-5-1-2-6-16(15)11-17/h1-12,23H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5361 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -6.11046	SlogP: 4.126	Reactive groups: 1

Topological Properties
Globularity: 0.00200154	Sterimol/B1: 2.37397	Sterimol/B2: 2.37818	Sterimol/B3: 3.98342
Sterimol/B4: 4.65349	Sterimol/L: 22.3805

Surface and Volume Properties
Accessible surface: 649.38	Positive charged surface: 343.489	Negative charged surface: 288.662	Volume: 339.625
Hydrophobic surface: 518.322	Hydrophilic surface: 131.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.