MMsINC Database Search


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MMsINC code: MMs01932136

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O\1c2c(ccc(OCC(OC)=O)c2)C(=O)/C/1=C\c1cccnc1

InChI:

InChI=1/C17H13NO5/c1-21-16(19)10-22-12-4-5-13-14(8-12)23-15(17(13)20)7-11-3-2-6-18-9-11/h2-9H,10H2,1H3/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.587 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -3.7489	SlogP: 2.2496	Reactive groups: 1

Topological Properties
Globularity: 0.00424913	Sterimol/B1: 2.39749	Sterimol/B2: 2.39787	Sterimol/B3: 3.49604
Sterimol/B4: 6.72102	Sterimol/L: 18.7808

Surface and Volume Properties
Accessible surface: 561.47	Positive charged surface: 372.646	Negative charged surface: 188.824	Volume: 281.25
Hydrophobic surface: 443.579	Hydrophilic surface: 117.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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.