MMsINC Database Search


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MMsINC code: MMs01442806

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1CCC(OC(=O)c2ccc3c(cccc3)c2O)C1=O

InChI:

InChI=1/C15H12O5/c16-13-10-4-2-1-3-9(10)5-6-11(13)14(17)20-12-7-8-19-15(12)18/h1-6,12,16H,7-8H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2447 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -4.04132	SlogP: 2.0177	Reactive groups: 0

Topological Properties
Globularity: 0.029246	Sterimol/B1: 3.31962	Sterimol/B2: 3.46193	Sterimol/B3: 3.67151
Sterimol/B4: 4.7795	Sterimol/L: 15.5785

Surface and Volume Properties
Accessible surface: 484.936	Positive charged surface: 278.462	Negative charged surface: 195.403	Volume: 242.875
Hydrophobic surface: 357.097	Hydrophilic surface: 127.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.