MMsINC Database Search


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MMsINC code: MMs01233722

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C16H15Cl2NO2/c1-11(21-15-8-7-13(17)9-14(15)18)16(20)19-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4942 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.17152	SlogP: 4.3435	Reactive groups: 0

Topological Properties
Globularity: 0.0731597	Sterimol/B1: 1.969	Sterimol/B2: 4.39211	Sterimol/B3: 4.58971
Sterimol/B4: 5.59453	Sterimol/L: 17.6996

Surface and Volume Properties
Accessible surface: 567.975	Positive charged surface: 262.115	Negative charged surface: 305.86	Volume: 292.125
Hydrophobic surface: 499.626	Hydrophilic surface: 68.349

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

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.