MMsINC Database Search


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MMsINC code: MMs00109517

Type: Neutral
Formula: C₁₈H₁₃ClO₄

SMILES:

Clc1ccc(cc1)C(=O)COc1cc2OC(=O)C=C(c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8939 kcal/mol

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

Topological Properties
Globularity: 0.00441545	Sterimol/B1: 2.08729	Sterimol/B2: 2.37608	Sterimol/B3: 2.37787
Sterimol/B4: 6.46727	Sterimol/L: 18.288

Surface and Volume Properties
Accessible surface: 565.135	Positive charged surface: 260.288	Negative charged surface: 304.847	Volume: 291.75
Hydrophobic surface: 452.071	Hydrophilic surface: 113.064

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.