MMsINC Database Search


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MMsINC code: MMs01761503

Type: Neutral
Formula: C₂₀H₂₃ClO₅

SMILES:

Clc1cc2c(OC(=O)C(CCC(OCC)=O)=C2C)cc1OCC=C(C)C

InChI:

InChI=1/C20H23ClO5/c1-5-24-19(22)7-6-14-13(4)15-10-16(21)18(25-9-8-12(2)3)11-17(15)26-20(14)23/h8,10-11H,5-7,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2336 kcal/mol

Physical Properties
Molecular Weight: 378.852 g/mol	logS: -5.55191	SlogP: 4.7208	Reactive groups: 1

Topological Properties
Globularity: 0.0330395	Sterimol/B1: 2.47661	Sterimol/B2: 2.75095	Sterimol/B3: 5.29153
Sterimol/B4: 7.35986	Sterimol/L: 21.6809

Surface and Volume Properties
Accessible surface: 675.3	Positive charged surface: 398.484	Negative charged surface: 276.816	Volume: 357.5
Hydrophobic surface: 534.316	Hydrophilic surface: 140.984

Pharmacophoric Properties
Hydrogen bond donors: 0	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.