MMsINC Database Search


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MMsINC code: MMs02545296

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

o1c(ccc1COc1ccccc1OCC)C(OC)=O

InChI:

InChI=1/C15H16O5/c1-3-18-12-6-4-5-7-13(12)19-10-11-8-9-14(20-11)15(16)17-2/h4-9H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7668 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -3.86697	SlogP: 3.3103	Reactive groups: 0

Topological Properties
Globularity: 0.0947803	Sterimol/B1: 2.21032	Sterimol/B2: 3.93743	Sterimol/B3: 4.7087
Sterimol/B4: 8.76581	Sterimol/L: 15.5834

Surface and Volume Properties
Accessible surface: 556.307	Positive charged surface: 366.467	Negative charged surface: 189.84	Volume: 262.375
Hydrophobic surface: 458.728	Hydrophilic surface: 97.579

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.