MMsINC Database Search


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MMsINC code: MMs03194249

Type: Neutral
Formula: C₂₁H₁₈ClNO₃

SMILES:

Clc1cc(NC(=O)c2ccccc2OCC)c(Oc2ccccc2)cc1

InChI:

InChI=1/C21H18ClNO3/c1-2-25-19-11-7-6-10-17(19)21(24)23-18-14-15(22)12-13-20(18)26-16-8-4-3-5-9-16/h3-14H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.915 kcal/mol

Physical Properties
Molecular Weight: 367.832 g/mol	logS: -6.24946	SlogP: 5.7833	Reactive groups: 0

Topological Properties
Globularity: 0.0559559	Sterimol/B1: 3.13002	Sterimol/B2: 4.28306	Sterimol/B3: 5.02545
Sterimol/B4: 7.77291	Sterimol/L: 17.4282

Surface and Volume Properties
Accessible surface: 638.392	Positive charged surface: 352.057	Negative charged surface: 286.335	Volume: 343
Hydrophobic surface: 586.831	Hydrophilic surface: 51.561

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.