MMsINC Database Search


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MMsINC code: MMs02367075

Type: Neutral
Formula: C₂₁H₂₅ClO₂

SMILES:

Clc1ccc(cc1)C(Cc1ccccc1)(CCCC)C(OCC)=O

InChI:

InChI=1/C21H25ClO2/c1-3-5-15-21(20(23)24-4-2,16-17-9-7-6-8-10-17)18-11-13-19(22)14-12-18/h6-14H,3-5,15-16H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.265 kcal/mol

Physical Properties
Molecular Weight: 344.882 g/mol	logS: -6.34094	SlogP: 5.57377	Reactive groups: 0

Topological Properties
Globularity: 0.341662	Sterimol/B1: 2.39524	Sterimol/B2: 2.49761	Sterimol/B3: 6.31459
Sterimol/B4: 8.80894	Sterimol/L: 13.6319

Surface and Volume Properties
Accessible surface: 609.673	Positive charged surface: 349.652	Negative charged surface: 260.022	Volume: 346.75
Hydrophobic surface: 551.361	Hydrophilic surface: 58.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.