MMsINC Database Search


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MMsINC code: MMs00879111

Type: Neutral
Formula: C₂₁H₂₄ClNO₄

SMILES:

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

InChI:

InChI=1/C21H24ClNO4/c1-12(2)26-8-9-27-21(25)20-13(3)19-17(23-20)10-15(11-18(19)24)14-4-6-16(22)7-5-14/h4-7,12,15,23H,8-11H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3378 kcal/mol

Physical Properties
Molecular Weight: 389.879 g/mol	logS: -4.28212	SlogP: 4.47099	Reactive groups: 0

Topological Properties
Globularity: 0.0515216	Sterimol/B1: 2.00722	Sterimol/B2: 3.13081	Sterimol/B3: 4.12449
Sterimol/B4: 10.2692	Sterimol/L: 18.4416

Surface and Volume Properties
Accessible surface: 686.741	Positive charged surface: 420.254	Negative charged surface: 266.487	Volume: 370.375
Hydrophobic surface: 542.766	Hydrophilic surface: 143.975

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.