MMsINC Database Search


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MMsINC code: MMs00887310

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1cc(C)c(OCCCC(=O)Nc2ccc(cc2)C(OCC)=O)cc1

InChI:

InChI=1/C20H22ClNO4/c1-3-25-20(24)15-6-9-17(10-7-15)22-19(23)5-4-12-26-18-11-8-16(21)13-14(18)2/h6-11,13H,3-5,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7258 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -5.11908	SlogP: 4.62282	Reactive groups: 0

Topological Properties
Globularity: 0.0114026	Sterimol/B1: 2.52792	Sterimol/B2: 3.66558	Sterimol/B3: 3.92213
Sterimol/B4: 4.80876	Sterimol/L: 24.6086

Surface and Volume Properties
Accessible surface: 694.908	Positive charged surface: 420.549	Negative charged surface: 274.359	Volume: 357.125
Hydrophobic surface: 590.38	Hydrophilic surface: 104.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.