MMsINC Database Search


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MMsINC code: MMs01468189

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₃

SMILES:

Clc1c(OCC(=O)NCc2ccc(OC)cc2)cccc1Cl

InChI:

InChI=1/C16H15Cl2NO3/c1-21-12-7-5-11(6-8-12)9-19-15(20)10-22-14-4-2-3-13(17)16(14)18/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5429 kcal/mol

Physical Properties
Molecular Weight: 340.206 g/mol	logS: -4.89469	SlogP: 3.9636	Reactive groups: 0

Topological Properties
Globularity: 0.0379157	Sterimol/B1: 2.99926	Sterimol/B2: 3.02838	Sterimol/B3: 4.4753
Sterimol/B4: 5.95877	Sterimol/L: 19.8183

Surface and Volume Properties
Accessible surface: 591.019	Positive charged surface: 322.532	Negative charged surface: 268.487	Volume: 299.25
Hydrophobic surface: 522.08	Hydrophilic surface: 68.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.