MMsINC Database Search


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MMsINC code: MMs00454323

Type: Neutral
Formula: C₁₇H₁₃ClO₄

SMILES:

ClC=1c2c(OC(=O)C=1c1ccc(OC)cc1)cc(OC)cc2

InChI:

InChI=1/C17H13ClO4/c1-20-11-5-3-10(4-6-11)15-16(18)13-8-7-12(21-2)9-14(13)22-17(15)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.203 kcal/mol

Physical Properties
Molecular Weight: 316.74 g/mol	logS: -5.48008	SlogP: 3.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0282945	Sterimol/B1: 2.87657	Sterimol/B2: 3.06811	Sterimol/B3: 3.53964
Sterimol/B4: 5.08063	Sterimol/L: 18.468

Surface and Volume Properties
Accessible surface: 538.101	Positive charged surface: 325.991	Negative charged surface: 212.111	Volume: 281.875
Hydrophobic surface: 462.344	Hydrophilic surface: 75.757

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.