MMsINC Database Search


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MMsINC code: MMs03285151

Type: Ionized
Formula: C₂₅H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C[n+]1c(cc(cc1C(=O)[O-])-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H18ClNO2/c26-22-13-11-18(12-14-22)17-27-23(20-9-5-2-6-10-20)15-21(16-24(27)25(28)29)19-7-3-1-4-8-19/h1-16H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7625 kcal/mol

Physical Properties
Molecular Weight: 399.877 g/mol	logS: -7.70288	SlogP: 4.6397	Reactive groups: 0

Topological Properties
Globularity: 0.195824	Sterimol/B1: 4.01553	Sterimol/B2: 5.28954	Sterimol/B3: 5.29044
Sterimol/B4: 7.73461	Sterimol/L: 15.9282

Surface and Volume Properties
Accessible surface: 654.36	Positive charged surface: 308.137	Negative charged surface: 340.339	Volume: 384.875
Hydrophobic surface: 586.924	Hydrophilic surface: 67.436

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

MMs03285150
PUBCHEM-ZINC05490493