MMsINC Database Search


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MMsINC code: MMs00644899

Type: Neutral
Formula: C₁₆H₁₁ClO₅

SMILES:

Clc1cc2c(OC(=O)C(C)=C2C)cc1OC(=O)c1occc1

InChI:

InChI=1/C16H11ClO5/c1-8-9(2)15(18)21-13-7-14(11(17)6-10(8)13)22-16(19)12-4-3-5-20-12/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5656 kcal/mol

Physical Properties
Molecular Weight: 318.712 g/mol	logS: -5.71827	SlogP: 3.8646	Reactive groups: 0

Topological Properties
Globularity: 0.0333002	Sterimol/B1: 2.90612	Sterimol/B2: 3.15269	Sterimol/B3: 3.56745
Sterimol/B4: 6.50563	Sterimol/L: 16.6154

Surface and Volume Properties
Accessible surface: 526.807	Positive charged surface: 235.696	Negative charged surface: 291.111	Volume: 271.625
Hydrophobic surface: 423.006	Hydrophilic surface: 103.801

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.