MMsINC Database Search


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MMsINC code: MMs00514128

Type: Neutral
Formula: C₁₂H₁₁ClO₄

SMILES:

ClC=1C(Oc2c(C=1C)c(OC)cc(OC)c2)=O

InChI:

InChI=1/C12H11ClO4/c1-6-10-8(16-3)4-7(15-2)5-9(10)17-12(14)11(6)13/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.885 kcal/mol

Physical Properties
Molecular Weight: 254.669 g/mol	logS: -3.71954	SlogP: 2.7015	Reactive groups: 0

Topological Properties
Globularity: 0.0252922	Sterimol/B1: 2.37394	Sterimol/B2: 2.37789	Sterimol/B3: 5.15957
Sterimol/B4: 6.2691	Sterimol/L: 12.8413

Surface and Volume Properties
Accessible surface: 430.538	Positive charged surface: 273.165	Negative charged surface: 157.373	Volume: 219.375
Hydrophobic surface: 358.374	Hydrophilic surface: 72.164

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.