MMsINC Database Search


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MMsINC code: MMs01433210

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1ccccc1NC

InChI:

InChI=1/C22H17NO4/c1-23-18-9-5-4-8-17(18)22(25)26-13-15-12-20(24)27-19-11-10-14-6-2-3-7-16(14)21(15)19/h2-12,23H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.167 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -6.631	SlogP: 4.0409	Reactive groups: 0

Topological Properties
Globularity: 0.0173631	Sterimol/B1: 2.44884	Sterimol/B2: 2.77354	Sterimol/B3: 3.4134
Sterimol/B4: 9.07372	Sterimol/L: 16.4306

Surface and Volume Properties
Accessible surface: 605.776	Positive charged surface: 346.111	Negative charged surface: 250.749	Volume: 335.625
Hydrophobic surface: 494.771	Hydrophilic surface: 111.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.