MMsINC Database Search


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MMsINC code: MMs00873708

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

Clc1cc2c(nc(cc2C(OCCCC)=O)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H20ClNO2/c1-3-4-11-25-21(24)18-13-20(15-7-5-14(2)6-8-15)23-19-10-9-16(22)12-17(18)19/h5-10,12-13H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0812 kcal/mol

Physical Properties
Molecular Weight: 353.849 g/mol	logS: -7.00274	SlogP: 5.82052	Reactive groups: 0

Topological Properties
Globularity: 0.0116993	Sterimol/B1: 2.42656	Sterimol/B2: 2.60551	Sterimol/B3: 3.51699
Sterimol/B4: 11.5948	Sterimol/L: 16.5155

Surface and Volume Properties
Accessible surface: 649.832	Positive charged surface: 362.221	Negative charged surface: 275.97	Volume: 344
Hydrophobic surface: 576.153	Hydrophilic surface: 73.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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.