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MMsINC code: MMs02845796

Type: Neutral
Formula: C₁₆H₁₂ClNO₃

SMILES:

Clc1ccccc1-c1oc2cc(ccc2n1)C(C(O)=O)C

InChI:

InChI=1/C16H12ClNO3/c1-9(16(19)20)10-6-7-13-14(8-10)21-15(18-13)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7171 kcal/mol

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

Topological Properties
Globularity: 0.0382869	Sterimol/B1: 2.36234	Sterimol/B2: 4.48057	Sterimol/B3: 4.66996
Sterimol/B4: 5.02358	Sterimol/L: 16.4762

Surface and Volume Properties
Accessible surface: 512.702	Positive charged surface: 273.962	Negative charged surface: 238.741	Volume: 267.875
Hydrophobic surface: 375.672	Hydrophilic surface: 137.03

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

MMs02845797
PUBCHEM-ZINC02005449