MMsINC Database Search


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MMsINC code: MMs01572005

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O(C)c1cc(C(OCC(=O)Nc2c3c(ccc2)cccc3)=O)c(O)cc1

InChI:

InChI=1/C20H17NO5/c1-25-14-9-10-18(22)16(11-14)20(24)26-12-19(23)21-17-8-4-6-13-5-2-3-7-15(13)17/h2-11,22H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.693 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -5.32935	SlogP: 3.3495	Reactive groups: 0

Topological Properties
Globularity: 0.0196282	Sterimol/B1: 2.44406	Sterimol/B2: 2.56286	Sterimol/B3: 3.7289
Sterimol/B4: 7.6766	Sterimol/L: 18.2967

Surface and Volume Properties
Accessible surface: 616.408	Positive charged surface: 382.907	Negative charged surface: 223.661	Volume: 327.625
Hydrophobic surface: 492.253	Hydrophilic surface: 124.155

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.