MMsINC Database Search


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MMsINC code: MMs01499835

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O1CC(=O)Nc2cc(ccc12)C(=O)COC(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C19H20N2O6/c1-9-17(11(3)22)10(2)20-18(9)19(25)27-7-14(23)12-4-5-15-13(6-12)21-16(24)8-26-15/h4-6,11,20,22H,7-8H2,1-3H3,(H,21,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1252 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -3.4354	SlogP: 2.15094	Reactive groups: 0

Topological Properties
Globularity: 0.0145404	Sterimol/B1: 2.11021	Sterimol/B2: 2.75615	Sterimol/B3: 3.64293
Sterimol/B4: 7.24735	Sterimol/L: 20.2965

Surface and Volume Properties
Accessible surface: 625.531	Positive charged surface: 383.32	Negative charged surface: 242.211	Volume: 339
Hydrophobic surface: 383.41	Hydrophilic surface: 242.121

Pharmacophoric Properties
Hydrogen bond donors: 3	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.