MMsINC Database Search


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MMsINC code: MMs02259520

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

O1c2c(C=CC1=O)cc1c(occ1)c2OCC(OCC)=O

InChI:

InChI=1/C15H12O6/c1-2-18-12(17)8-20-15-13-10(5-6-19-13)7-9-3-4-11(16)21-14(9)15/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7318 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -5.00209	SlogP: 2.3069	Reactive groups: 1

Topological Properties
Globularity: 0.0311307	Sterimol/B1: 2.11283	Sterimol/B2: 4.13388	Sterimol/B3: 5.87325
Sterimol/B4: 6.40563	Sterimol/L: 14.9655

Surface and Volume Properties
Accessible surface: 519.336	Positive charged surface: 296.422	Negative charged surface: 217.251	Volume: 254.625
Hydrophobic surface: 375.255	Hydrophilic surface: 144.081

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.