MMsINC Database Search


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MMsINC code: MMs03211888

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O1CC2=C(C=C3N(C(OC)c4c3nc3c(c4)cccc3)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H18N2O5/c1-3-21(26)14-9-16-17-12(8-11-6-4-5-7-15(11)22-17)19(27-2)23(16)18(24)13(14)10-28-20(21)25/h4-9,19,26H,3,10H2,1-2H3/t19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.285 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.44091	SlogP: 2.1665	Reactive groups: 0

Topological Properties
Globularity: 0.0569727	Sterimol/B1: 2.49411	Sterimol/B2: 2.88714	Sterimol/B3: 4.00788
Sterimol/B4: 7.84839	Sterimol/L: 16.0904

Surface and Volume Properties
Accessible surface: 587.809	Positive charged surface: 358.958	Negative charged surface: 223.742	Volume: 338.125
Hydrophobic surface: 412.685	Hydrophilic surface: 175.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.