MMsINC Database Search


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MMsINC code: MMs01422206

Type: Neutral
Formula: C₂₅H₁₉NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)Nc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C25H19NO4/c27-23-13-10-19(11-14-23)18-5-7-20(8-6-18)25(29)30-16-24(28)26-22-12-9-17-3-1-2-4-21(17)15-22/h1-15,27H,16H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.405 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -7.70535	SlogP: 5.0079	Reactive groups: 0

Topological Properties
Globularity: 0.00898512	Sterimol/B1: 2.66098	Sterimol/B2: 3.05375	Sterimol/B3: 3.45053
Sterimol/B4: 6.95268	Sterimol/L: 23.3282

Surface and Volume Properties
Accessible surface: 693.856	Positive charged surface: 368.063	Negative charged surface: 304.661	Volume: 379.5
Hydrophobic surface: 556.817	Hydrophilic surface: 137.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.