MMsINC Database Search


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MMsINC code: MMs03040339

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(cc(Cl)c1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H14Cl2N2O2/c19-10-5-9(6-11(20)7-10)16-17-13(8-15(22-16)18(23)24)12-3-1-2-4-14(12)21-17/h1-7,15-16,21-22H,8H2,(H,23,24)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0445 kcal/mol

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

Topological Properties
Globularity: 0.140272	Sterimol/B1: 3.69021	Sterimol/B2: 4.21554	Sterimol/B3: 4.83871
Sterimol/B4: 8.84487	Sterimol/L: 13.9828

Surface and Volume Properties
Accessible surface: 573.91	Positive charged surface: 256.617	Negative charged surface: 311.45	Volume: 310.625
Hydrophobic surface: 452.942	Hydrophilic surface: 120.968

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.