MMsINC Database Search


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MMsINC code: MMs02044153

Type: Neutral
Formula: C₂₀H₁₃ClO₅

SMILES:

Clc1cc2C=C(C3=CC(Oc4c3ccc(OCC)c4)=O)C(Oc2cc1)=O

InChI:

InChI=1/C20H13ClO5/c1-2-24-13-4-5-14-15(10-19(22)25-18(14)9-13)16-8-11-7-12(21)3-6-17(11)26-20(16)23/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.213 kcal/mol

Physical Properties
Molecular Weight: 368.772 g/mol	logS: -7.08252	SlogP: 4.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0569692	Sterimol/B1: 2.56596	Sterimol/B2: 4.04248	Sterimol/B3: 4.17645
Sterimol/B4: 8.78516	Sterimol/L: 17.4364

Surface and Volume Properties
Accessible surface: 594.9	Positive charged surface: 297.637	Negative charged surface: 297.263	Volume: 319.25
Hydrophobic surface: 451.079	Hydrophilic surface: 143.821

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.