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MMsINC code: MMs00484359

Type: Ionized
Formula: C₂₁H₁₈NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1c2c(ccc1)cccc2)C(=O)[O-]

InChI:

InChI=1/C21H19NO4/c23-20(24)19(22-21(25)26-14-15-7-2-1-3-8-15)13-17-11-6-10-16-9-4-5-12-18(16)17/h1-12,19H,13-14H2,(H,22,25)(H,23,24)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8423 kcal/mol

Physical Properties
Molecular Weight: 348.378 g/mol	logS: -5.57137	SlogP: 2.69357	Reactive groups: 0

Topological Properties
Globularity: 0.0856305	Sterimol/B1: 3.6885	Sterimol/B2: 3.96174	Sterimol/B3: 4.84597
Sterimol/B4: 6.19888	Sterimol/L: 17.6706

Surface and Volume Properties
Accessible surface: 611.087	Positive charged surface: 323.726	Negative charged surface: 280.032	Volume: 334.75
Hydrophobic surface: 484.811	Hydrophilic surface: 126.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00484358
BACHEM-ZINC02567687