MMsINC Database Search


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MMsINC code: MMs00499688

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(CNc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H13NO3/c17-14(11-6-2-1-3-7-11)10-16-13-9-5-4-8-12(13)15(18)19/h1-9,16H,10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4075 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.51044	SlogP: 1.3449	Reactive groups: 0

Topological Properties
Globularity: 0.00383618	Sterimol/B1: 2.3099	Sterimol/B2: 2.45955	Sterimol/B3: 3.98821
Sterimol/B4: 5.36014	Sterimol/L: 15.2724

Surface and Volume Properties
Accessible surface: 477.866	Positive charged surface: 240.121	Negative charged surface: 237.745	Volume: 243.375
Hydrophobic surface: 361.379	Hydrophilic surface: 116.487

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

MMs00499687
CHEMBLOCK-ZINC00112253