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MMsINC code: MMs00199172

Type: Ionized
Formula: C₁₈H₁₆Cl₂NO₃-

SMILES:

Clc1cc(NC(=O)CC(C(C)c2ccccc2)C(=O)[O-])ccc1Cl

InChI:

InChI=1/C18H17Cl2NO3/c1-11(12-5-3-2-4-6-12)14(18(23)24)10-17(22)21-13-7-8-15(19)16(20)9-13/h2-9,11,14H,10H2,1H3,(H,21,22)(H,23,24)/p-1/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8343 kcal/mol

Physical Properties
Molecular Weight: 365.236 g/mol	logS: -5.29483	SlogP: 3.4918	Reactive groups: 0

Topological Properties
Globularity: 0.0665528	Sterimol/B1: 2.41175	Sterimol/B2: 2.87678	Sterimol/B3: 4.39673
Sterimol/B4: 6.71571	Sterimol/L: 17.3706

Surface and Volume Properties
Accessible surface: 593.54	Positive charged surface: 254.302	Negative charged surface: 339.238	Volume: 325
Hydrophobic surface: 488.071	Hydrophilic surface: 105.469

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

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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Parent related molecule:

MMs00199171
ASINEX-ZINC00864897