MMsINC Database Search


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MMsINC code: MMs01577723

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(C(OCC(=O)Nc2cccc(C)c2C)=O)c1N

InChI:

InChI=1/C17H16Cl2N2O3/c1-9-4-3-5-14(10(9)2)21-15(22)8-24-17(23)12-6-11(18)7-13(19)16(12)20/h3-7H,8,20H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.74 kcal/mol

Physical Properties
Molecular Weight: 367.232 g/mol	logS: -5.58689	SlogP: 3.98794	Reactive groups: 0

Topological Properties
Globularity: 0.0154944	Sterimol/B1: 2.59463	Sterimol/B2: 3.25817	Sterimol/B3: 3.80194
Sterimol/B4: 5.91445	Sterimol/L: 19.0063

Surface and Volume Properties
Accessible surface: 605.078	Positive charged surface: 301.011	Negative charged surface: 304.066	Volume: 317.375
Hydrophobic surface: 495.17	Hydrophilic surface: 109.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.