MMsINC Database Search


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MMsINC code: MMs02474586

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

Oc1cc(ccc1O)\C=C/c1cc(O)cc(O)c1

InChI:

InChI=1/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2961 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -2.81126	SlogP: 2.6794	Reactive groups: 0

Topological Properties
Globularity: 0.150484	Sterimol/B1: 2.51772	Sterimol/B2: 4.5071	Sterimol/B3: 4.56515
Sterimol/B4: 4.90985	Sterimol/L: 12.8665

Surface and Volume Properties
Accessible surface: 440.898	Positive charged surface: 271.478	Negative charged surface: 169.42	Volume: 223.75
Hydrophobic surface: 245.285	Hydrophilic surface: 195.613

Pharmacophoric Properties
Hydrogen bond donors: 4	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.