MMsINC Database Search


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MMsINC code: MMs02577639

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)CN1C(=O)c2c(ccc(c2)C(OCc2ccc(cc2)C)=O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7306 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.37656	SlogP: 4.68962	Reactive groups: 0

Topological Properties
Globularity: 0.0582817	Sterimol/B1: 2.71546	Sterimol/B2: 4.56348	Sterimol/B3: 5.34349
Sterimol/B4: 6.1086	Sterimol/L: 21.942

Surface and Volume Properties
Accessible surface: 723.834	Positive charged surface: 436.47	Negative charged surface: 287.364	Volume: 395.375
Hydrophobic surface: 595.317	Hydrophilic surface: 128.517

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.