MMsINC Database Search


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MMsINC code: MMs00726645

Type: Ionized
Formula: C₂₁H₁₃ClNO₃-

SMILES:

Clc1ccc(cc1)/C(=C\c1oc(cc1)-c1cc(ccc1C)C(=O)[O-])/C#N

InChI:

InChI=1/C21H14ClNO3/c1-13-2-3-15(21(24)25)11-19(13)20-9-8-18(26-20)10-16(12-23)14-4-6-17(22)7-5-14/h2-11H,1H3,(H,24,25)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.101 kcal/mol

Physical Properties
Molecular Weight: 362.792 g/mol	logS: -7.60393	SlogP: 4.3361	Reactive groups: 0

Topological Properties
Globularity: 0.155334	Sterimol/B1: 2.15856	Sterimol/B2: 5.54594	Sterimol/B3: 6.09177
Sterimol/B4: 6.86211	Sterimol/L: 16.0615

Surface and Volume Properties
Accessible surface: 588.088	Positive charged surface: 257.868	Negative charged surface: 330.22	Volume: 336.625
Hydrophobic surface: 423.59	Hydrophilic surface: 164.498

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00726644
CHEMBRIDGE-ZINC02849032