MMsINC Database Search


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MMsINC code: MMs01431593

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₅

SMILES:

Clc1cccc(Cl)c1COC(=O)COc1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C18H16Cl2O5/c1-11(21)12-6-7-16(17(8-12)23-2)24-10-18(22)25-9-13-14(19)4-3-5-15(13)20/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8489 kcal/mol

Physical Properties
Molecular Weight: 383.227 g/mol	logS: -5.44256	SlogP: 4.5932	Reactive groups: 1

Topological Properties
Globularity: 0.037021	Sterimol/B1: 1.969	Sterimol/B2: 4.74452	Sterimol/B3: 4.74731
Sterimol/B4: 8.77028	Sterimol/L: 18.4579

Surface and Volume Properties
Accessible surface: 638.422	Positive charged surface: 332.909	Negative charged surface: 305.514	Volume: 333.375
Hydrophobic surface: 539.926	Hydrophilic surface: 98.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.