MMsINC Database Search


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MMsINC code: MMs03004753

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C(=O)C)c1ccc(C(=O)Cc2nc3c(cc2)cccc3)c(O)c1C

InChI:

InChI=1/C20H17NO4/c1-12-19(25-13(2)22)10-9-16(20(12)24)18(23)11-15-8-7-14-5-3-4-6-17(14)21-15/h3-10,24H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.043 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -4.41266	SlogP: 3.59949	Reactive groups: 0

Topological Properties
Globularity: 0.042875	Sterimol/B1: 2.53756	Sterimol/B2: 2.54961	Sterimol/B3: 4.72562
Sterimol/B4: 6.0608	Sterimol/L: 18.9243

Surface and Volume Properties
Accessible surface: 591.653	Positive charged surface: 342.821	Negative charged surface: 242.963	Volume: 318.5
Hydrophobic surface: 482.807	Hydrophilic surface: 108.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.