MMsINC Database Search


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MMsINC code: MMs00879114

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OCCOCC)=O)c2C)C1

InChI:

InChI=1/C20H22ClNO4/c1-3-25-8-9-26-20(24)19-12(2)18-16(22-19)10-14(11-17(18)23)13-4-6-15(21)7-5-13/h4-7,14,22H,3,8-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9422 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -3.95491	SlogP: 4.08249	Reactive groups: 0

Topological Properties
Globularity: 0.0525521	Sterimol/B1: 2.42577	Sterimol/B2: 2.62873	Sterimol/B3: 4.96402
Sterimol/B4: 9.43569	Sterimol/L: 18.5391

Surface and Volume Properties
Accessible surface: 664.49	Positive charged surface: 419.125	Negative charged surface: 245.365	Volume: 353.125
Hydrophobic surface: 535.372	Hydrophilic surface: 129.118

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.