MMsINC Database Search


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MMsINC code: MMs00861115

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

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

InChI:

InChI=1/C21H20ClNO2/c1-13(2)12-25-21(24)18-11-20(15-6-4-14(3)5-7-15)23-19-9-8-16(22)10-17(18)19/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7217 kcal/mol

Physical Properties
Molecular Weight: 353.849 g/mol	logS: -6.68929	SlogP: 5.67642	Reactive groups: 0

Topological Properties
Globularity: 0.0252651	Sterimol/B1: 2.40377	Sterimol/B2: 2.84353	Sterimol/B3: 3.46918
Sterimol/B4: 11.6132	Sterimol/L: 15.7767

Surface and Volume Properties
Accessible surface: 638.729	Positive charged surface: 339.672	Negative charged surface: 288.436	Volume: 342
Hydrophobic surface: 549.65	Hydrophilic surface: 89.079

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.