MMsINC Database Search


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MMsINC code: MMs00611851

Type: Neutral
Formula: C₁₇H₁₃ClO₄

SMILES:

Clc1c(cc(OC2=COc3c(ccc(O)c3)C2=O)cc1C)C

InChI:

InChI=1/C17H13ClO4/c1-9-5-12(6-10(2)16(9)18)22-15-8-21-14-7-11(19)3-4-13(14)17(15)20/h3-8,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3497 kcal/mol

Physical Properties
Molecular Weight: 316.74 g/mol	logS: -4.99381	SlogP: 4.15794	Reactive groups: 1

Topological Properties
Globularity: 0.0945968	Sterimol/B1: 2.17266	Sterimol/B2: 4.05789	Sterimol/B3: 4.25581
Sterimol/B4: 7.15783	Sterimol/L: 15.8428

Surface and Volume Properties
Accessible surface: 527.133	Positive charged surface: 271.037	Negative charged surface: 256.096	Volume: 278.375
Hydrophobic surface: 435.623	Hydrophilic surface: 91.51

Pharmacophoric Properties
Hydrogen bond donors: 1	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.