MMsINC Database Search


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MMsINC code: MMs00505518

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C(=O)c1ccc(OC)cc1)c1ccc(cc1OCC)C=O

InChI:

InChI=1/C17H16O5/c1-3-21-16-10-12(11-18)4-9-15(16)22-17(19)13-5-7-14(20-2)8-6-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2357 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.93302	SlogP: 3.1256	Reactive groups: 1

Topological Properties
Globularity: 0.0680622	Sterimol/B1: 2.36247	Sterimol/B2: 3.03906	Sterimol/B3: 4.30013
Sterimol/B4: 8.5688	Sterimol/L: 17.2634

Surface and Volume Properties
Accessible surface: 560.953	Positive charged surface: 366.73	Negative charged surface: 194.222	Volume: 286
Hydrophobic surface: 437.677	Hydrophilic surface: 123.276

Pharmacophoric Properties
Hydrogen bond donors: 0	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.