MMsINC Database Search


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MMsINC code: MMs01229111

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

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

InChI:

InChI=1/C16H14O5/c1-19-13-7-3-12(4-8-13)16(18)21-14-9-5-11(6-10-14)15(17)20-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1223 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -3.93105	SlogP: 2.701	Reactive groups: 0

Topological Properties
Globularity: 0.0327452	Sterimol/B1: 2.39171	Sterimol/B2: 3.20361	Sterimol/B3: 3.22397
Sterimol/B4: 4.77044	Sterimol/L: 19.1557

Surface and Volume Properties
Accessible surface: 536.999	Positive charged surface: 351.842	Negative charged surface: 185.157	Volume: 267.875
Hydrophobic surface: 455.94	Hydrophilic surface: 81.059

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.