MMsINC Database Search


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MMsINC code: MMs01880988

Type: Neutral
Formula: C₁₈H₁₇ClO₅

SMILES:

Clc1cc(C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)c(O)cc1

InChI:

InChI=1/C18H17ClO5/c1-22-16-8-11(9-17(23-2)18(16)24-3)4-6-14(20)13-10-12(19)5-7-15(13)21/h4-10,21H,1-3H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.287 kcal/mol

Physical Properties
Molecular Weight: 348.782 g/mol	logS: -4.48699	SlogP: 3.9675	Reactive groups: 1

Topological Properties
Globularity: 0.0147917	Sterimol/B1: 1.969	Sterimol/B2: 2.5602	Sterimol/B3: 3.00867
Sterimol/B4: 8.90356	Sterimol/L: 16.5653

Surface and Volume Properties
Accessible surface: 603.83	Positive charged surface: 384.16	Negative charged surface: 219.671	Volume: 317.75
Hydrophobic surface: 509.541	Hydrophilic surface: 94.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.