MMsINC Database Search


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MMsINC code: MMs01358359

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1CCC(OC(=O)c2cc3c(cc2O)cccc3)C1=O

InChI:

InChI=1/C15H12O5/c16-12-8-10-4-2-1-3-9(10)7-11(12)14(17)20-13-5-6-19-15(13)18/h1-4,7-8,13,16H,5-6H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9786 kcal/mol

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

Topological Properties
Globularity: 0.0340339	Sterimol/B1: 2.48212	Sterimol/B2: 3.36367	Sterimol/B3: 3.82164
Sterimol/B4: 7.10175	Sterimol/L: 15.2087

Surface and Volume Properties
Accessible surface: 490.237	Positive charged surface: 282.979	Negative charged surface: 196.187	Volume: 242.375
Hydrophobic surface: 357.281	Hydrophilic surface: 132.956

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.