MMsINC Database Search


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MMsINC code: MMs00151823

Type: Neutral
Formula: C₂₄H₁₈O₆

SMILES:

O(C(=O)c1cc(ccc1)C(Oc1ccc(cc1)C(=O)C)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C24H18O6/c1-15(25)17-6-10-21(11-7-17)29-23(27)19-4-3-5-20(14-19)24(28)30-22-12-8-18(9-13-22)16(2)26/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.728 kcal/mol

Physical Properties
Molecular Weight: 402.402 g/mol	logS: -6.23754	SlogP: 4.5302	Reactive groups: 0

Topological Properties
Globularity: 0.0318113	Sterimol/B1: 2.6406	Sterimol/B2: 3.29182	Sterimol/B3: 4.5046
Sterimol/B4: 7.82495	Sterimol/L: 23.1995

Surface and Volume Properties
Accessible surface: 701.987	Positive charged surface: 366.718	Negative charged surface: 335.268	Volume: 376.625
Hydrophobic surface: 558.782	Hydrophilic surface: 143.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.