MMsINC Database Search


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MMsINC code: MMs00081175

Type: Neutral
Formula: C₁₆H₁₁ClO₄

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(OC=1C)c(O)c(O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0147 kcal/mol

Physical Properties
Molecular Weight: 302.713 g/mol	logS: -4.57583	SlogP: 3.7575	Reactive groups: 1

Topological Properties
Globularity: 0.0571774	Sterimol/B1: 2.3801	Sterimol/B2: 3.02856	Sterimol/B3: 3.57935
Sterimol/B4: 6.77492	Sterimol/L: 16.1331

Surface and Volume Properties
Accessible surface: 503.462	Positive charged surface: 251.252	Negative charged surface: 252.21	Volume: 260.375
Hydrophobic surface: 375.388	Hydrophilic surface: 128.074

Pharmacophoric Properties
Hydrogen bond donors: 2	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.