MMsINC Database Search


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MMsINC code: MMs02483116

Type: Neutral
Formula: C₁₅H₁₁ClO₅

SMILES:

Clc1c2Oc3c(C(=O)c2c(cc1O)C)c(O)cc(OC)c3

InChI:

InChI=1/C15H11ClO5/c1-6-3-9(18)13(16)15-11(6)14(19)12-8(17)4-7(20-2)5-10(12)21-15/h3-5,17-18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6086 kcal/mol

Physical Properties
Molecular Weight: 306.701 g/mol	logS: -4.54133	SlogP: 3.40492	Reactive groups: 0

Topological Properties
Globularity: 0.0133007	Sterimol/B1: 2.12981	Sterimol/B2: 2.37549	Sterimol/B3: 2.49998
Sterimol/B4: 8.01307	Sterimol/L: 14.6587

Surface and Volume Properties
Accessible surface: 489.576	Positive charged surface: 299.909	Negative charged surface: 189.668	Volume: 256.5
Hydrophobic surface: 369.249	Hydrophilic surface: 120.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.