MMsINC Database Search


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MMsINC code: MMs02689373

Type: Neutral
Formula: C₁₆H₁₀O₅

SMILES:

O1c2c(cccc2)C(OC(Oc2ccccc2)=O)=CC1=O

InChI:

InChI=1/C16H10O5/c17-15-10-14(12-8-4-5-9-13(12)20-15)21-16(18)19-11-6-2-1-3-7-11/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6011 kcal/mol

Physical Properties
Molecular Weight: 282.251 g/mol	logS: -4.96234	SlogP: 3.1621	Reactive groups: 0

Topological Properties
Globularity: 0.0483886	Sterimol/B1: 2.097	Sterimol/B2: 3.81726	Sterimol/B3: 4.16196
Sterimol/B4: 5.77867	Sterimol/L: 13.8068

Surface and Volume Properties
Accessible surface: 489.182	Positive charged surface: 242.333	Negative charged surface: 246.849	Volume: 251
Hydrophobic surface: 379.069	Hydrophilic surface: 110.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.