MMsINC Database Search


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MMsINC code: MMs02287712

Type: Neutral
Formula: C₁₆H₁₁ClO₄

SMILES:

Clc1ccc(OC2=Cc3c(OC2=O)cc(OC)cc3)cc1

InChI:

InChI=1/C16H11ClO4/c1-19-13-5-2-10-8-15(16(18)21-14(10)9-13)20-12-6-3-11(17)4-7-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1832 kcal/mol

Physical Properties
Molecular Weight: 302.713 g/mol	logS: -5.37441	SlogP: 3.6875	Reactive groups: 0

Topological Properties
Globularity: 0.0592345	Sterimol/B1: 3.21402	Sterimol/B2: 3.33724	Sterimol/B3: 4.13943
Sterimol/B4: 4.49544	Sterimol/L: 17.1086

Surface and Volume Properties
Accessible surface: 509.496	Positive charged surface: 265.845	Negative charged surface: 243.652	Volume: 261.5
Hydrophobic surface: 449.8	Hydrophilic surface: 59.696

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.