MMsINC Database Search


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MMsINC code: MMs03741989

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2c(C3C1c1c(OC3)cc(O)cc1)ccc(O)c2OC

InChI:

InChI=1/C16H14O5/c1-19-16-12(18)5-4-9-11-7-20-13-6-8(17)2-3-10(13)14(11)21-15(9)16/h2-6,11,14,17-18H,7H2,1H3/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1206 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.78729	SlogP: 2.8116	Reactive groups: 0

Topological Properties
Globularity: 0.0483899	Sterimol/B1: 2.377	Sterimol/B2: 2.52908	Sterimol/B3: 3.54091
Sterimol/B4: 7.32021	Sterimol/L: 14.802

Surface and Volume Properties
Accessible surface: 492.375	Positive charged surface: 344.306	Negative charged surface: 148.069	Volume: 256.25
Hydrophobic surface: 370.377	Hydrophilic surface: 121.998

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.