MMsINC Database Search


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MMsINC code: MMs01273289

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(OCC(=O)NC(C)c2ccccc2)ccc1Cl

InChI:

InChI=1/C16H15Cl2NO2/c1-11(12-5-3-2-4-6-12)19-16(20)10-21-13-7-8-14(17)15(18)9-13/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2183 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.17152	SlogP: 4.3451	Reactive groups: 0

Topological Properties
Globularity: 0.0455364	Sterimol/B1: 2.1602	Sterimol/B2: 2.29881	Sterimol/B3: 4.88301
Sterimol/B4: 7.06803	Sterimol/L: 17.7624

Surface and Volume Properties
Accessible surface: 571.815	Positive charged surface: 265.962	Negative charged surface: 305.853	Volume: 290.625
Hydrophobic surface: 504.746	Hydrophilic surface: 67.069

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.