MMsINC Database Search


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MMsINC code: MMs01265361

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(NC(=O)CCOc2ccc(cc2)C)cc(Cl)c1

InChI:

InChI=1/C16H15Cl2NO2/c1-11-2-4-15(5-3-11)21-7-6-16(20)19-14-9-12(17)8-13(18)10-14/h2-5,8-10H,6-7H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8975 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.25611	SlogP: 4.70942	Reactive groups: 0

Topological Properties
Globularity: 0.0152514	Sterimol/B1: 3.14551	Sterimol/B2: 3.23021	Sterimol/B3: 4.29575
Sterimol/B4: 5.24042	Sterimol/L: 18.9201

Surface and Volume Properties
Accessible surface: 580.715	Positive charged surface: 277.66	Negative charged surface: 303.055	Volume: 291
Hydrophobic surface: 532.051	Hydrophilic surface: 48.664

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.