MMsINC Database Search


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MMsINC code: MMs01986392

Type: Neutral
Formula: C₁₈H₁₃ClO₄

SMILES:

Clc1ccccc1C=1Oc2c(cccc2)C(=O)C=1OC(=O)CC

InChI:

InChI=1/C18H13ClO4/c1-2-15(20)23-18-16(21)12-8-4-6-10-14(12)22-17(18)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5109 kcal/mol

Physical Properties
Molecular Weight: 328.751 g/mol	logS: -5.8741	SlogP: 4.2371	Reactive groups: 1

Topological Properties
Globularity: 0.102301	Sterimol/B1: 2.21181	Sterimol/B2: 3.26375	Sterimol/B3: 4.68882
Sterimol/B4: 8.40004	Sterimol/L: 13.2961

Surface and Volume Properties
Accessible surface: 539.17	Positive charged surface: 278.39	Negative charged surface: 260.78	Volume: 291.5
Hydrophobic surface: 466.008	Hydrophilic surface: 73.162

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.