MMsINC Database Search


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MMsINC code: MMs00479798

Type: Neutral
Formula: C₁₄H₁₀O₅

SMILES:

O1C2=C(C=C(CCO)C1=O)C(Oc1c2cccc1)=O

InChI:

InChI=1/C14H10O5/c15-6-5-8-7-10-12(19-13(8)16)9-3-1-2-4-11(9)18-14(10)17/h1-4,7,15H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9743 kcal/mol

Physical Properties
Molecular Weight: 258.229 g/mol	logS: -3.91815	SlogP: 1.1823	Reactive groups: 0

Topological Properties
Globularity: 0.033546	Sterimol/B1: 2.5495	Sterimol/B2: 2.58256	Sterimol/B3: 3.17709
Sterimol/B4: 6.41018	Sterimol/L: 14.8711

Surface and Volume Properties
Accessible surface: 449.38	Positive charged surface: 255.52	Negative charged surface: 193.86	Volume: 223.75
Hydrophobic surface: 288.895	Hydrophilic surface: 160.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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.