MMsINC Database Search


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MMsINC code: MMs01921137

Type: Neutral
Formula: C₁₈H₂₀ClNO₆

SMILES:

Clc1cc2c(OC(=O)C=C2CC)cc1OC(=O)CNC(OC(C)(C)C)=O

InChI:

InChI=1/C18H20ClNO6/c1-5-10-6-15(21)24-13-8-14(12(19)7-11(10)13)25-16(22)9-20-17(23)26-18(2,3)4/h6-8H,5,9H2,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7937 kcal/mol

Physical Properties
Molecular Weight: 381.812 g/mol	logS: -5.92809	SlogP: 3.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0439157	Sterimol/B1: 2.43706	Sterimol/B2: 3.20517	Sterimol/B3: 5.13835
Sterimol/B4: 7.14231	Sterimol/L: 18.6232

Surface and Volume Properties
Accessible surface: 638.382	Positive charged surface: 367.38	Negative charged surface: 271.002	Volume: 339.875
Hydrophobic surface: 414.737	Hydrophilic surface: 223.645

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.