MMsINC Database Search


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MMsINC code: MMs00664596

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OCC(=O)Nc1c(cccc1C)C)c2

InChI:

InChI=1/C25H21NO5/c1-15-7-6-8-16(2)25(15)26-23(29)14-30-18-11-19(27)24-20(28)13-21(31-22(24)12-18)17-9-4-3-5-10-17/h3-13,27H,14H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.869 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.55429	SlogP: 4.64274	Reactive groups: 1

Topological Properties
Globularity: 0.029646	Sterimol/B1: 2.3455	Sterimol/B2: 3.57337	Sterimol/B3: 5.96157
Sterimol/B4: 7.45191	Sterimol/L: 21.4611

Surface and Volume Properties
Accessible surface: 699.388	Positive charged surface: 403.405	Negative charged surface: 295.983	Volume: 389.5
Hydrophobic surface: 579.975	Hydrophilic surface: 119.413

Pharmacophoric Properties
Hydrogen bond donors: 2	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.