MMsINC Database Search


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MMsINC code: MMs00697089

Type: Neutral
Formula: C₂₆H₂₂O₅

SMILES:

O1c2c(ccc(OC(CC)C(OCc3ccccc3)=O)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C26H22O5/c1-2-23(26(28)29-17-18-9-5-3-6-10-18)30-20-13-14-21-22(19-11-7-4-8-12-19)16-25(27)31-24(21)15-20/h3-16,23H,2,17H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.103 kcal/mol

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -7.30392	SlogP: 5.02179	Reactive groups: 0

Topological Properties
Globularity: 0.0685029	Sterimol/B1: 2.56339	Sterimol/B2: 4.36598	Sterimol/B3: 6.22873
Sterimol/B4: 6.97322	Sterimol/L: 18.6895

Surface and Volume Properties
Accessible surface: 716.711	Positive charged surface: 404.006	Negative charged surface: 312.705	Volume: 397.625
Hydrophobic surface: 585.019	Hydrophilic surface: 131.692

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.