MMsINC Database Search


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MMsINC code: MMs02224736

Type: Neutral
Formula: C₂₃H₁₈ClNO

SMILES:

Clc1ccc(cc1)C(O)(Cc1cc2c(nc1)cccc2)c1ccccc1

InChI:

InChI=1/C23H18ClNO/c24-21-12-10-20(11-13-21)23(26,19-7-2-1-3-8-19)15-17-14-18-6-4-5-9-22(18)25-16-17/h1-14,16,26H,15H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.257 kcal/mol

Physical Properties
Molecular Weight: 359.856 g/mol	logS: -6.076	SlogP: 5.67827	Reactive groups: 0

Topological Properties
Globularity: 0.137691	Sterimol/B1: 2.99363	Sterimol/B2: 3.429	Sterimol/B3: 4.40554
Sterimol/B4: 8.74697	Sterimol/L: 16.3016

Surface and Volume Properties
Accessible surface: 585.313	Positive charged surface: 291.372	Negative charged surface: 290.238	Volume: 345.375
Hydrophobic surface: 552.563	Hydrophilic surface: 32.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.