MMsINC Database Search


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MMsINC code: MMs00894032

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

o1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C22H19NO5/c24-19(17-10-5-2-6-11-17)15-28-22(26)18(14-16-8-3-1-4-9-16)23-21(25)20-12-7-13-27-20/h1-13,18H,14-15H2,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.198 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.61937	SlogP: 3.04677	Reactive groups: 0

Topological Properties
Globularity: 0.0250905	Sterimol/B1: 2.82817	Sterimol/B2: 3.15466	Sterimol/B3: 3.21971
Sterimol/B4: 9.27958	Sterimol/L: 19.0607

Surface and Volume Properties
Accessible surface: 654.941	Positive charged surface: 354.069	Negative charged surface: 300.872	Volume: 357.625
Hydrophobic surface: 549.761	Hydrophilic surface: 105.18

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.