MMsINC Database Search


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MMsINC code: MMs01578235

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

o1cccc1CNC(=O)C(OC(=O)c1ccccc1C(=O)c1ccccc1)C

InChI:

InChI=1/C22H19NO5/c1-15(21(25)23-14-17-10-7-13-27-17)28-22(26)19-12-6-5-11-18(19)20(24)16-8-3-2-4-9-16/h2-13,15H,14H2,1H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8095 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.85867	SlogP: 3.6387	Reactive groups: 0

Topological Properties
Globularity: 0.0897014	Sterimol/B1: 2.19422	Sterimol/B2: 4.06464	Sterimol/B3: 6.08405
Sterimol/B4: 8.07517	Sterimol/L: 17.4325

Surface and Volume Properties
Accessible surface: 667.215	Positive charged surface: 360.693	Negative charged surface: 306.523	Volume: 357.625
Hydrophobic surface: 545.475	Hydrophilic surface: 121.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.