MMsINC Database Search


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MMsINC code: MMs00692350

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H14Cl2N2O2/c19-12-6-5-9(7-13(12)20)16-17-11(8-15(22-16)18(23)24)10-3-1-2-4-14(10)21-17/h1-7,15-16,21-22H,8H2,(H,23,24)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4172 kcal/mol

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

Topological Properties
Globularity: 0.183222	Sterimol/B1: 3.40847	Sterimol/B2: 4.14371	Sterimol/B3: 4.61481
Sterimol/B4: 7.18861	Sterimol/L: 14.6994

Surface and Volume Properties
Accessible surface: 556.065	Positive charged surface: 269.241	Negative charged surface: 281.958	Volume: 307.25
Hydrophobic surface: 440.095	Hydrophilic surface: 115.97

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.