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MMsINC code: MMs02859620

Type: Neutral
Formula: C₁₆H₁₂ClNO₃

SMILES:

Clc1ccc(cc1)-c1oc2c(n1)cccc2C(C(O)=O)C

InChI:

InChI=1/C16H12ClNO3/c1-9(16(19)20)12-3-2-4-13-14(12)21-15(18-13)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6476 kcal/mol

Physical Properties
Molecular Weight: 301.729 g/mol	logS: -5.66748	SlogP: 4.3363	Reactive groups: 0

Topological Properties
Globularity: 0.0522852	Sterimol/B1: 2.35707	Sterimol/B2: 3.10847	Sterimol/B3: 5.05885
Sterimol/B4: 6.7181	Sterimol/L: 15.0222

Surface and Volume Properties
Accessible surface: 518.839	Positive charged surface: 263.616	Negative charged surface: 255.223	Volume: 268.625
Hydrophobic surface: 380.033	Hydrophilic surface: 138.806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02859621
PUBCHEM-ZINC02032864