MMsINC Database Search


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MMsINC code: MMs00835172

Type: Ionized
Formula: C₂₀H₁₄NO₄-

SMILES:

Oc1ccccc1NC(=O)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H15NO4/c22-18-12-6-5-11-17(18)21-19(23)15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(24)25/h1-12,22H,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2143 kcal/mol

Physical Properties
Molecular Weight: 332.335 g/mol	logS: -5.64915	SlogP: 2.675	Reactive groups: 0

Topological Properties
Globularity: 0.24982	Sterimol/B1: 3.60115	Sterimol/B2: 4.54041	Sterimol/B3: 4.55524
Sterimol/B4: 8.04394	Sterimol/L: 14.203

Surface and Volume Properties
Accessible surface: 544.504	Positive charged surface: 282.374	Negative charged surface: 261.581	Volume: 310.75
Hydrophobic surface: 433.458	Hydrophilic surface: 111.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00835171
CHEMDIV-ZINC00167830