MMsINC Database Search


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MMsINC code: MMs02565546

Type: Neutral
Formula: C₂₃H₁₇NO₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OC(=O)c2ccncc2)=C1c1ccc(cc1)C

InChI:

InChI=1/C23H17NO4/c1-14-3-6-16(7-4-14)21-22(28-23(26)17-9-11-24-12-10-17)20(25)18-8-5-15(2)13-19(18)27-21/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.658 kcal/mol

Physical Properties
Molecular Weight: 371.392 g/mol	logS: -6.38828	SlogP: 4.49934	Reactive groups: 1

Topological Properties
Globularity: 0.0722433	Sterimol/B1: 2.40748	Sterimol/B2: 3.4705	Sterimol/B3: 3.90265
Sterimol/B4: 9.45395	Sterimol/L: 16.1662

Surface and Volume Properties
Accessible surface: 626.134	Positive charged surface: 386.812	Negative charged surface: 239.321	Volume: 351.125
Hydrophobic surface: 553.687	Hydrophilic surface: 72.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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.