MMsINC Database Search


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MMsINC code: MMs02635936

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1c2c(ccc(O)c2)C(=CC1OC(=O)C)C

InChI:

InChI=1/C12H12O4/c1-7-5-12(15-8(2)13)16-11-6-9(14)3-4-10(7)11/h3-6,12,14H,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1808 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.32819	SlogP: 2.0771	Reactive groups: 0

Topological Properties
Globularity: 0.0313573	Sterimol/B1: 2.28751	Sterimol/B2: 2.46305	Sterimol/B3: 3.08427
Sterimol/B4: 7.96556	Sterimol/L: 13.1072

Surface and Volume Properties
Accessible surface: 431.364	Positive charged surface: 259.405	Negative charged surface: 171.959	Volume: 207
Hydrophobic surface: 313.846	Hydrophilic surface: 117.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.