MMsINC Database Search


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MMsINC code: MMs02056855

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O1c2c(cccc2)C(=O)CC12CCN(CC2)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C21H19NO5/c23-17-13-21(27-18-8-4-3-7-16(17)18)9-11-22(12-10-21)19(24)14-5-1-2-6-15(14)20(25)26/h1-8H,9-13H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5989 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -4.12719	SlogP: 3.025	Reactive groups: 0

Topological Properties
Globularity: 0.0966117	Sterimol/B1: 3.68084	Sterimol/B2: 4.06139	Sterimol/B3: 4.73755
Sterimol/B4: 5.46053	Sterimol/L: 16.5544

Surface and Volume Properties
Accessible surface: 575.606	Positive charged surface: 340.732	Negative charged surface: 234.874	Volume: 332.875
Hydrophobic surface: 436.773	Hydrophilic surface: 138.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02056856
IFLAB-ZINC04505660