MMsINC Database Search


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MMsINC code: MMs00649432

Type: Neutral
Formula: C₂₁H₁₈ClNO₃

SMILES:

Clc1ccc(Oc2ccc(NC(=O)c3ccc(OCC)cc3)cc2)cc1

InChI:

InChI=1/C21H18ClNO3/c1-2-25-18-9-3-15(4-10-18)21(24)23-17-7-13-20(14-8-17)26-19-11-5-16(22)6-12-19/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)=106.009 kcal/mol

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

Topological Properties
Globularity: 0.0377875	Sterimol/B1: 2.74273	Sterimol/B2: 4.3008	Sterimol/B3: 4.43112
Sterimol/B4: 5.30326	Sterimol/L: 21.5169

Surface and Volume Properties
Accessible surface: 647.096	Positive charged surface: 347.586	Negative charged surface: 299.51	Volume: 344.875
Hydrophobic surface: 579.659	Hydrophilic surface: 67.437

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.