MMsINC Database Search


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MMsINC code: MMs02708577

Type: Neutral
Formula: C₁₆H₁₄ClNO

SMILES:

Clc1ccc(cc1)C(O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H14ClNO/c1-10-15(13-4-2-3-5-14(13)18-10)16(19)11-6-8-12(17)9-7-11/h2-9,16,18-19H,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7544 kcal/mol

Physical Properties
Molecular Weight: 271.747 g/mol	logS: -4.26138	SlogP: 4.30692	Reactive groups: 0

Topological Properties
Globularity: 0.17104	Sterimol/B1: 2.08237	Sterimol/B2: 4.03879	Sterimol/B3: 4.274
Sterimol/B4: 8.18509	Sterimol/L: 12.8877

Surface and Volume Properties
Accessible surface: 475.681	Positive charged surface: 219.574	Negative charged surface: 252.097	Volume: 258.25
Hydrophobic surface: 413.361	Hydrophilic surface: 62.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.