MMsINC Database Search


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MMsINC code: MMs01443975

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₅

SMILES:

Clc1cc(cc(Cl)c1O)C(OC(C(=O)c1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C18H16Cl2O5/c1-3-24-13-6-4-11(5-7-13)16(21)10(2)25-18(23)12-8-14(19)17(22)15(20)9-12/h4-10,22H,3H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.744 kcal/mol

Physical Properties
Molecular Weight: 383.227 g/mol	logS: -5.67729	SlogP: 4.5259	Reactive groups: 0

Topological Properties
Globularity: 0.0374985	Sterimol/B1: 2.57752	Sterimol/B2: 3.87361	Sterimol/B3: 4.89983
Sterimol/B4: 5.53026	Sterimol/L: 19.8299

Surface and Volume Properties
Accessible surface: 636.318	Positive charged surface: 306.772	Negative charged surface: 329.545	Volume: 330.125
Hydrophobic surface: 483.358	Hydrophilic surface: 152.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.