MMsINC Database Search


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MMsINC code: MMs01447993

Type: Neutral
Formula: C₂₀H₂₆ClNO₃

SMILES:

Clc1ccc(cc1)C1(CCCC1)C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C20H26ClNO3/c21-16-10-8-15(9-11-16)20(12-4-5-13-20)19(24)25-14-18(23)22-17-6-2-1-3-7-17/h8-11,17H,1-7,12-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.358 kcal/mol

Physical Properties
Molecular Weight: 363.885 g/mol	logS: -5.53802	SlogP: 4.1439	Reactive groups: 0

Topological Properties
Globularity: 0.0534145	Sterimol/B1: 2.80427	Sterimol/B2: 4.21796	Sterimol/B3: 5.78626
Sterimol/B4: 6.43233	Sterimol/L: 16.7112

Surface and Volume Properties
Accessible surface: 644.006	Positive charged surface: 407.841	Negative charged surface: 236.165	Volume: 352.125
Hydrophobic surface: 582.141	Hydrophilic surface: 61.865

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.