MMsINC Database Search


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MMsINC code: MMs01420944

Type: Neutral
Formula: C₂₀H₁₈ClNO₆

SMILES:

Clc1ccc(cc1)C(=O)CCC(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C20H18ClNO6/c1-27-20(26)15-4-2-3-5-16(15)22-18(24)12-28-19(25)11-10-17(23)13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0185 kcal/mol

Physical Properties
Molecular Weight: 403.818 g/mol	logS: -4.97425	SlogP: 3.2714	Reactive groups: 1

Topological Properties
Globularity: 0.0130282	Sterimol/B1: 1.969	Sterimol/B2: 2.24401	Sterimol/B3: 3.68634
Sterimol/B4: 8.85452	Sterimol/L: 21.9413

Surface and Volume Properties
Accessible surface: 694.321	Positive charged surface: 401.021	Negative charged surface: 293.3	Volume: 355.375
Hydrophobic surface: 554.966	Hydrophilic surface: 139.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.