MMsINC Database Search


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MMsINC code: MMs01474756

Type: Neutral
Formula: C₁₈H₁₇ClO₅

SMILES:

Clc1cc(C(OCc2cc(ccc2OC)C(=O)C)=O)c(OC)cc1

InChI:

InChI=1/C18H17ClO5/c1-11(20)12-4-6-16(22-2)13(8-12)10-24-18(21)15-9-14(19)5-7-17(15)23-3/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3191 kcal/mol

Physical Properties
Molecular Weight: 348.782 g/mol	logS: -4.68183	SlogP: 4.1832	Reactive groups: 0

Topological Properties
Globularity: 0.00922191	Sterimol/B1: 2.37954	Sterimol/B2: 2.51142	Sterimol/B3: 2.96462
Sterimol/B4: 9.50576	Sterimol/L: 14.8283

Surface and Volume Properties
Accessible surface: 601.843	Positive charged surface: 367.958	Negative charged surface: 233.885	Volume: 317.25
Hydrophobic surface: 518.047	Hydrophilic surface: 83.796

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.