MMsINC Database Search


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MMsINC code: MMs03944668

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O(Cc1nc2c(cc1)cccc2)c1ccccc1C(O)=O

InChI:

InChI=1/C17H13NO3/c19-17(20)14-6-2-4-8-16(14)21-11-13-10-9-12-5-1-3-7-15(12)18-13/h1-10H,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0251 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -3.91402	SlogP: 3.7784	Reactive groups: 0

Topological Properties
Globularity: 0.0029486	Sterimol/B1: 2.37362	Sterimol/B2: 2.37648	Sterimol/B3: 4.87832
Sterimol/B4: 4.94827	Sterimol/L: 16.1975

Surface and Volume Properties
Accessible surface: 510.425	Positive charged surface: 285.099	Negative charged surface: 219.79	Volume: 265.125
Hydrophobic surface: 403.499	Hydrophilic surface: 106.926

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03944669
TIMTEC-ZINC00035287