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MMsINC code: MMs00533349

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C(Nc1ccc(cc1)C)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H17NO3/c1-14-10-12-15(13-11-14)22-20(23)18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8044 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -6.48502	SlogP: 3.27782	Reactive groups: 0

Topological Properties
Globularity: 0.157291	Sterimol/B1: 4.23276	Sterimol/B2: 4.94317	Sterimol/B3: 5.31214
Sterimol/B4: 6.35235	Sterimol/L: 15.069

Surface and Volume Properties
Accessible surface: 562.679	Positive charged surface: 289.754	Negative charged surface: 272.528	Volume: 321.75
Hydrophobic surface: 483.022	Hydrophilic surface: 79.657

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:

MMs00533348
CHEMBLOCK-ZINC02702312