MMsINC Database Search


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MMsINC code: MMs01767962

Type: Neutral
Formula: C₂₀H₁₇ClO₄

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(OC(=O)C(C)(C)C)c2)C1=O

InChI:

InChI=1/C20H17ClO4/c1-20(2,3)19(23)25-14-8-9-15-17(10-14)24-11-16(18(15)22)12-4-6-13(21)7-5-12/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2969 kcal/mol

Physical Properties
Molecular Weight: 356.805 g/mol	logS: -5.9524	SlogP: 4.9077	Reactive groups: 1

Topological Properties
Globularity: 0.0337686	Sterimol/B1: 2.45769	Sterimol/B2: 2.48504	Sterimol/B3: 4.74167
Sterimol/B4: 5.4807	Sterimol/L: 19.6618

Surface and Volume Properties
Accessible surface: 603.361	Positive charged surface: 305.536	Negative charged surface: 297.825	Volume: 328.25
Hydrophobic surface: 499.913	Hydrophilic surface: 103.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.