MMsINC Database Search


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MMsINC code: MMs01381539

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1cc(C)c(OC(C(=O)NCCc2cc3OCCOc3cc2)C)cc1

InChI:

InChI=1/C20H22ClNO4/c1-13-11-16(21)4-6-17(13)26-14(2)20(23)22-8-7-15-3-5-18-19(12-15)25-10-9-24-18/h3-6,11-12,14H,7-10H2,1-2H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2033 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -4.90877	SlogP: 3.54579	Reactive groups: 0

Topological Properties
Globularity: 0.0444031	Sterimol/B1: 2.09373	Sterimol/B2: 4.1583	Sterimol/B3: 4.2479
Sterimol/B4: 6.64197	Sterimol/L: 21.7484

Surface and Volume Properties
Accessible surface: 663.406	Positive charged surface: 414.554	Negative charged surface: 248.852	Volume: 350.75
Hydrophobic surface: 581.997	Hydrophilic surface: 81.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.