MMsINC Database Search


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MMsINC code: MMs00650551

Type: Neutral
Formula: C₂₅H₁₉NO₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(OC)cc1)c1ccccc1C(=O)C

InChI:

InChI=1/C25H19NO4/c1-16(27)19-7-4-6-10-24(19)30-25(28)21-15-23(17-11-13-18(29-2)14-12-17)26-22-9-5-3-8-20(21)22/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.121 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -6.84531	SlogP: 5.3322	Reactive groups: 0

Topological Properties
Globularity: 0.103125	Sterimol/B1: 2.35643	Sterimol/B2: 3.3515	Sterimol/B3: 7.41262
Sterimol/B4: 10.0918	Sterimol/L: 17.0245

Surface and Volume Properties
Accessible surface: 670.656	Positive charged surface: 391.925	Negative charged surface: 268.047	Volume: 376
Hydrophobic surface: 598.67	Hydrophilic surface: 71.986

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.