MMsINC Database Search


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MMsINC code: MMs00524852

Type: Neutral
Formula: C₂₁H₁₈ClNO₂

SMILES:

Clc1cc(ccc1)COc1cc(ccc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H18ClNO2/c1-15-8-10-19(11-9-15)23-21(24)17-5-3-7-20(13-17)25-14-16-4-2-6-18(22)12-16/h2-13H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4931 kcal/mol

Physical Properties
Molecular Weight: 351.833 g/mol	logS: -6.38136	SlogP: 5.74612	Reactive groups: 0

Topological Properties
Globularity: 0.0298866	Sterimol/B1: 2.89881	Sterimol/B2: 3.82434	Sterimol/B3: 4.40546
Sterimol/B4: 7.10557	Sterimol/L: 19.9084

Surface and Volume Properties
Accessible surface: 644.094	Positive charged surface: 326.109	Negative charged surface: 317.986	Volume: 336.125
Hydrophobic surface: 597.458	Hydrophilic surface: 46.636

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

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Ions/Tautomers related molecules: no related molecules available.