MMsINC Database Search


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MMsINC code: MMs00208872

Type: Neutral
Formula: C₂₁H₁₈ClNO₂

SMILES:

Clc1ccccc1COc1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H18ClNO2/c1-15-6-8-16(9-7-15)21(24)23-18-10-12-19(13-11-18)25-14-17-4-2-3-5-20(17)22/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)=97.4944 kcal/mol

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

Topological Properties
Globularity: 0.00798132	Sterimol/B1: 2.49035	Sterimol/B2: 2.83427	Sterimol/B3: 4.31719
Sterimol/B4: 4.53676	Sterimol/L: 21.4423

Surface and Volume Properties
Accessible surface: 626.782	Positive charged surface: 319.316	Negative charged surface: 307.466	Volume: 338.625
Hydrophobic surface: 586.29	Hydrophilic surface: 40.492

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.