MMsINC Database Search


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MMsINC code: MMs02287373

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

Oc1cc(ccc1O)\C=C\c1cc(O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9325 kcal/mol

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

Topological Properties
Globularity: 0.00602768	Sterimol/B1: 2.097	Sterimol/B2: 2.19242	Sterimol/B3: 2.83374
Sterimol/B4: 5.20885	Sterimol/L: 15.3891

Surface and Volume Properties
Accessible surface: 471.197	Positive charged surface: 267.279	Negative charged surface: 203.917	Volume: 228.75
Hydrophobic surface: 275.959	Hydrophilic surface: 195.238

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.