MMsINC Database Search


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MMsINC code: MMs02604545

Type: Neutral
Formula: C₁₆H₁₁ClO₅

SMILES:

Clc1cc2c(OC(=C(OCC(=O)C)C2=O)c2occc2)cc1

InChI:

InChI=1/C16H11ClO5/c1-9(18)8-21-16-14(19)11-7-10(17)4-5-12(11)22-15(16)13-3-2-6-20-13/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5577 kcal/mol

Physical Properties
Molecular Weight: 318.712 g/mol	logS: -5.45947	SlogP: 3.4825	Reactive groups: 1

Topological Properties
Globularity: 0.0326182	Sterimol/B1: 2.41428	Sterimol/B2: 2.41541	Sterimol/B3: 3.87301
Sterimol/B4: 8.44231	Sterimol/L: 14.9676

Surface and Volume Properties
Accessible surface: 526.928	Positive charged surface: 247.182	Negative charged surface: 279.745	Volume: 270.5
Hydrophobic surface: 447.928	Hydrophilic surface: 79

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.