MMsINC Database Search


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MMsINC code: MMs00845341

Type: Ionized
Formula: C₁₄H₁₂NO₃-

SMILES:

O(C)c1ccc(Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C14H13NO3/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4661 kcal/mol

Physical Properties
Molecular Weight: 242.254 g/mol	logS: -3.28543	SlogP: 1.8023	Reactive groups: 0

Topological Properties
Globularity: 0.0233045	Sterimol/B1: 2.55352	Sterimol/B2: 2.88016	Sterimol/B3: 3.88165
Sterimol/B4: 5.35833	Sterimol/L: 14.8018

Surface and Volume Properties
Accessible surface: 459.198	Positive charged surface: 262.125	Negative charged surface: 197.073	Volume: 232.75
Hydrophobic surface: 368.565	Hydrophilic surface: 90.633

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:

MMs00845340
CHEMDIV-ZINC00241322