MMsINC Database Search


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MMsINC code: MMs00487398

Type: Neutral
Formula: C₁₈H₁₃ClO₄

SMILES:

Clc1cc2OC(=O)C=C(c2cc1OCC(=O)c1ccccc1)C

InChI:

InChI=1/C18H13ClO4/c1-11-7-18(21)23-16-9-14(19)17(8-13(11)16)22-10-15(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3503 kcal/mol

Physical Properties
Molecular Weight: 328.751 g/mol	logS: -5.98532	SlogP: 3.924	Reactive groups: 0

Topological Properties
Globularity: 0.00577829	Sterimol/B1: 2.37741	Sterimol/B2: 2.37776	Sterimol/B3: 2.43238
Sterimol/B4: 8.88375	Sterimol/L: 17.0638

Surface and Volume Properties
Accessible surface: 552.829	Positive charged surface: 259.149	Negative charged surface: 293.681	Volume: 293.875
Hydrophobic surface: 446.462	Hydrophilic surface: 106.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.