MMsINC Database Search


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MMsINC code: MMs01245720

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1cc(ccc1)C(OC(C(=O)Nc1ccc(Cl)cc1)C)=O

InChI:

InChI=1/C16H13Cl2NO3/c1-10(15(20)19-14-7-5-12(17)6-8-14)22-16(21)11-3-2-4-13(18)9-11/h2-10H,1H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.629 kcal/mol

Physical Properties
Molecular Weight: 338.19 g/mol	logS: -5.55883	SlogP: 4.1774	Reactive groups: 0

Topological Properties
Globularity: 0.0516285	Sterimol/B1: 2.12521	Sterimol/B2: 2.35233	Sterimol/B3: 4.72662
Sterimol/B4: 7.68295	Sterimol/L: 17.5495

Surface and Volume Properties
Accessible surface: 580.394	Positive charged surface: 250.005	Negative charged surface: 330.389	Volume: 290.75
Hydrophobic surface: 492.02	Hydrophilic surface: 88.374

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.