MMsINC Database Search


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MMsINC code: MMs01454382

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1cc(C)c(OCC(OCC(=O)NC(C)c2ccccc2)=O)c(c1)C

InChI:

InChI=1/C20H22ClNO4/c1-13-9-17(21)10-14(2)20(13)26-12-19(24)25-11-18(23)22-15(3)16-7-5-4-6-8-16/h4-10,15H,11-12H2,1-3H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6278 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -5.16634	SlogP: 3.85174	Reactive groups: 1

Topological Properties
Globularity: 0.038672	Sterimol/B1: 2.1579	Sterimol/B2: 3.42656	Sterimol/B3: 4.34382
Sterimol/B4: 7.13568	Sterimol/L: 21.7672

Surface and Volume Properties
Accessible surface: 679.373	Positive charged surface: 371.943	Negative charged surface: 307.43	Volume: 359.5
Hydrophobic surface: 576.457	Hydrophilic surface: 102.916

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