MMsINC Database Search


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MMsINC code: MMs02737584

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₂

SMILES:

Clc1c(cccc1Cl)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H14Cl2N2O2/c19-12-6-3-5-10(15(12)20)16-17-11(8-14(22-16)18(23)24)9-4-1-2-7-13(9)21-17/h1-7,14,16,21-22H,8H2,(H,23,24)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7789 kcal/mol

Physical Properties
Molecular Weight: 361.228 g/mol	logS: -4.98439	SlogP: 4.25847	Reactive groups: 0

Topological Properties
Globularity: 0.129472	Sterimol/B1: 3.36038	Sterimol/B2: 3.6991	Sterimol/B3: 5.19465
Sterimol/B4: 8.86635	Sterimol/L: 13.6122

Surface and Volume Properties
Accessible surface: 559.012	Positive charged surface: 249.921	Negative charged surface: 303.248	Volume: 307.625
Hydrophobic surface: 447.654	Hydrophilic surface: 111.358

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.