MMsINC Database Search


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MMsINC code: MMs00164752

Type: Neutral
Formula: C₂₅H₂₁NO₆

SMILES:

O1C=C(Oc2ccc(OC)cc2)C(=O)c2c1cc(OCC(=O)NCc1ccccc1)cc2

InChI:

InChI=1/C25H21NO6/c1-29-18-7-9-19(10-8-18)32-23-15-31-22-13-20(11-12-21(22)25(23)28)30-16-24(27)26-14-17-5-3-2-4-6-17/h2-13,15H,14,16H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.603 kcal/mol

Physical Properties
Molecular Weight: 431.444 g/mol	logS: -6.34176	SlogP: 4.1523	Reactive groups: 1

Topological Properties
Globularity: 0.0222923	Sterimol/B1: 2.1956	Sterimol/B2: 3.45203	Sterimol/B3: 4.34759
Sterimol/B4: 6.67712	Sterimol/L: 25.4754

Surface and Volume Properties
Accessible surface: 743.851	Positive charged surface: 449.416	Negative charged surface: 294.435	Volume: 401.125
Hydrophobic surface: 625.877	Hydrophilic surface: 117.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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.