MMsINC Database Search


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MMsINC code: MMs02314361

Type: Neutral
Formula: C₁₇H₁₄ClNO

SMILES:

Clc1cc(N)c(cc1)Cc1c2c(ccc1O)cccc2

InChI:

InChI=1/C17H14ClNO/c18-13-7-5-12(16(19)10-13)9-15-14-4-2-1-3-11(14)6-8-17(15)20/h1-8,10,20H,9,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3648 kcal/mol

Physical Properties
Molecular Weight: 283.758 g/mol	logS: -5.15891	SlogP: 4.37177	Reactive groups: 0

Topological Properties
Globularity: 0.243887	Sterimol/B1: 2.67793	Sterimol/B2: 3.6956	Sterimol/B3: 5.18237
Sterimol/B4: 7.2661	Sterimol/L: 12.7732

Surface and Volume Properties
Accessible surface: 490.726	Positive charged surface: 247.139	Negative charged surface: 236.385	Volume: 265
Hydrophobic surface: 398.583	Hydrophilic surface: 92.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.