MMsINC Database Search


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MMsINC code: MMs02044180

Type: Neutral
Formula: C₁₈H₁₃ClO₄

SMILES:

Clc1ccc(cc1)C=1C(Oc2c(ccc(OC(=O)C)c2)C=1C)=O

InChI:

InChI=1/C18H13ClO4/c1-10-15-8-7-14(22-11(2)20)9-16(15)23-18(21)17(10)12-3-5-13(19)6-4-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.308 kcal/mol

Physical Properties
Molecular Weight: 328.751 g/mol	logS: -5.9667	SlogP: 4.115	Reactive groups: 0

Topological Properties
Globularity: 0.0435777	Sterimol/B1: 2.24954	Sterimol/B2: 2.54545	Sterimol/B3: 4.01014
Sterimol/B4: 6.22076	Sterimol/L: 18.4494

Surface and Volume Properties
Accessible surface: 545.595	Positive charged surface: 260.661	Negative charged surface: 284.935	Volume: 291
Hydrophobic surface: 446.326	Hydrophilic surface: 99.269

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.