MMsINC Database Search


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MMsINC code: MMs00829484

Type: Ionized
Formula: C₁₈H₁₄NO₄-

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H15NO4/c1-22-16-8-7-11(9-17(16)23-2)15-10-13(18(20)21)12-5-3-4-6-14(12)19-15/h3-10H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.411 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -4.69921	SlogP: 2.2825	Reactive groups: 0

Topological Properties
Globularity: 0.0284217	Sterimol/B1: 2.49838	Sterimol/B2: 3.7533	Sterimol/B3: 4.60602
Sterimol/B4: 6.73095	Sterimol/L: 16.3896

Surface and Volume Properties
Accessible surface: 549.941	Positive charged surface: 334.458	Negative charged surface: 205.104	Volume: 291.375
Hydrophobic surface: 436.872	Hydrophilic surface: 113.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00829483
CHEMDIV-ZINC00035852