MMsINC Database Search


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MMsINC code: MMs01503494

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1C(OC(C(=O)N)C)=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C20H18N2O6/c1-11(17(21)23)28-20(26)15-9-12(7-8-16(15)27-2)10-22-18(24)13-5-3-4-6-14(13)19(22)25/h3-9,11H,10H2,1-2H3,(H2,21,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6481 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -4.74051	SlogP: 1.7884	Reactive groups: 0

Topological Properties
Globularity: 0.103878	Sterimol/B1: 3.51056	Sterimol/B2: 4.48905	Sterimol/B3: 4.8204
Sterimol/B4: 7.8636	Sterimol/L: 16.0974

Surface and Volume Properties
Accessible surface: 640.132	Positive charged surface: 407.147	Negative charged surface: 232.985	Volume: 346
Hydrophobic surface: 415.67	Hydrophilic surface: 224.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.