MMsINC Database Search


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MMsINC code: MMs02567046

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC(=O)NCc1ccccc1)cc2

InChI:

InChI=1/C25H21NO5/c1-17-6-5-9-20(12-17)31-23-15-30-22-13-19(10-11-21(22)25(23)28)29-16-24(27)26-14-18-7-3-2-4-8-18/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)=121.953 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.7653	SlogP: 4.45212	Reactive groups: 1

Topological Properties
Globularity: 0.0292748	Sterimol/B1: 2.15038	Sterimol/B2: 2.71401	Sterimol/B3: 5.00106
Sterimol/B4: 6.19155	Sterimol/L: 23.7328

Surface and Volume Properties
Accessible surface: 729.672	Positive charged surface: 419.664	Negative charged surface: 310.008	Volume: 391.25
Hydrophobic surface: 622.719	Hydrophilic surface: 106.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.