MMsINC Database Search


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MMsINC code: MMs01353332

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)COc1ccccc1C(OCC(=O)NCC(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8048 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -5.2225	SlogP: 4.1144	Reactive groups: 0

Topological Properties
Globularity: 0.0341752	Sterimol/B1: 2.62474	Sterimol/B2: 4.68991	Sterimol/B3: 5.76762
Sterimol/B4: 8.78135	Sterimol/L: 18.0365

Surface and Volume Properties
Accessible surface: 690.163	Positive charged surface: 402.313	Negative charged surface: 287.85	Volume: 358.625
Hydrophobic surface: 565.114	Hydrophilic surface: 125.049

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.