MMsINC Database Search


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MMsINC code: MMs00624678

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

o1c(ccc1COc1cc(OC)ccc1)C(OC)=O

InChI:

InChI=1/C14H14O5/c1-16-10-4-3-5-11(8-10)18-9-12-6-7-13(19-12)14(15)17-2/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8545 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.53976	SlogP: 2.9202	Reactive groups: 0

Topological Properties
Globularity: 0.0557888	Sterimol/B1: 2.63033	Sterimol/B2: 2.8715	Sterimol/B3: 4.4903
Sterimol/B4: 5.6352	Sterimol/L: 17.0189

Surface and Volume Properties
Accessible surface: 522.856	Positive charged surface: 350.751	Negative charged surface: 172.105	Volume: 247.25
Hydrophobic surface: 441.699	Hydrophilic surface: 81.157

Pharmacophoric Properties
Hydrogen bond donors: 0	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.