MMsINC Database Search


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MMsINC code: MMs00964326

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1ccccc1C1CC(=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)10-13(11-17(18)23)14-6-4-5-7-15(14)21/h4-7,13,22H,3,8-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4817 kcal/mol

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

Topological Properties
Globularity: 0.0562012	Sterimol/B1: 2.42053	Sterimol/B2: 3.77794	Sterimol/B3: 5.00337
Sterimol/B4: 9.39213	Sterimol/L: 17.4617

Surface and Volume Properties
Accessible surface: 658.98	Positive charged surface: 415.14	Negative charged surface: 243.84	Volume: 352.125
Hydrophobic surface: 530.329	Hydrophilic surface: 128.651

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.