MMsINC Database Search


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MMsINC code: MMs01553734

Type: Neutral
Formula: C₂₅H₁₉NO₅

SMILES:

O=C1c2c(cccc2NC(=O)COC(=O)c2ccc(cc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C25H19NO5/c1-14-10-11-16(15(2)12-14)25(30)31-13-21(27)26-20-9-5-8-19-22(20)24(29)18-7-4-3-6-17(18)23(19)28/h3-12H,13H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.933 kcal/mol

Physical Properties
Molecular Weight: 413.429 g/mol	logS: -7.211	SlogP: 3.87434	Reactive groups: 0

Topological Properties
Globularity: 0.0144437	Sterimol/B1: 2.16729	Sterimol/B2: 3.95071	Sterimol/B3: 4.92558
Sterimol/B4: 6.33822	Sterimol/L: 21.1858

Surface and Volume Properties
Accessible surface: 689.554	Positive charged surface: 394.373	Negative charged surface: 295.181	Volume: 385.125
Hydrophobic surface: 562.227	Hydrophilic surface: 127.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.