MMsINC Database Search


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MMsINC code: MMs00574184

Type: Ionized
Formula: C₁₄H₁₀NO₄-

SMILES:

Oc1c(cccc1\N=C\c1ccccc1O)C(=O)[O-]

InChI:

InChI=1/C14H11NO4/c16-12-7-2-1-4-9(12)8-15-11-6-3-5-10(13(11)17)14(18)19/h1-8,16-17H,(H,18,19)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5441 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -2.81557	SlogP: 1.2119	Reactive groups: 0

Topological Properties
Globularity: 0.0473408	Sterimol/B1: 2.22717	Sterimol/B2: 3.3395	Sterimol/B3: 3.67725
Sterimol/B4: 5.33383	Sterimol/L: 14.9101

Surface and Volume Properties
Accessible surface: 465.023	Positive charged surface: 233.626	Negative charged surface: 231.396	Volume: 230.5
Hydrophobic surface: 319.008	Hydrophilic surface: 146.015

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00574183
CHEMBLOCK-ZINC04726829