MMsINC Database Search


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MMsINC code: MMs00849646

Type: Neutral
Formula: C₁₇H₁₄ClNO

SMILES:

Clc1cc(O)c(-n2c(ccc2C)-c2ccccc2)cc1

InChI:

InChI=1/C17H14ClNO/c1-12-7-9-15(13-5-3-2-4-6-13)19(12)16-10-8-14(18)11-17(16)20/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.945 kcal/mol

Physical Properties
Molecular Weight: 283.758 g/mol	logS: -4.62688	SlogP: 4.81172	Reactive groups: 0

Topological Properties
Globularity: 0.16035	Sterimol/B1: 3.52471	Sterimol/B2: 3.65266	Sterimol/B3: 4.25657
Sterimol/B4: 8.7426	Sterimol/L: 11.6526

Surface and Volume Properties
Accessible surface: 493.067	Positive charged surface: 238.519	Negative charged surface: 254.548	Volume: 271.125
Hydrophobic surface: 450.465	Hydrophilic surface: 42.602

Pharmacophoric Properties
Hydrogen bond donors: 1	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.