MMsINC Database Search


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MMsINC code: MMs03482658

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O1c2c(OC1)cc(OCC=C)c(OC)c2OC

InChI:

InChI=1/C12H14O5/c1-4-5-15-8-6-9-11(17-7-16-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.548 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -1.98735	SlogP: 1.9973	Reactive groups: 0

Topological Properties
Globularity: 0.0861454	Sterimol/B1: 2.12668	Sterimol/B2: 2.53414	Sterimol/B3: 4.29019
Sterimol/B4: 7.99913	Sterimol/L: 13.4229

Surface and Volume Properties
Accessible surface: 468.247	Positive charged surface: 359.13	Negative charged surface: 109.117	Volume: 222.375
Hydrophobic surface: 339.049	Hydrophilic surface: 129.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.