MMsINC Database Search


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MMsINC code: MMs01518325

Type: Neutral
Formula: C₂₀H₁₉NO₇

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)CC(=O)c1cc(C)c(cc1C)C

InChI:

InChI=1/C20H19NO7/c1-11-5-13(3)17(6-12(11)2)18(22)10-28-20(24)15-7-14(19(23)27-4)8-16(9-15)21(25)26/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.271 kcal/mol

Physical Properties
Molecular Weight: 385.372 g/mol	logS: -6.45958	SlogP: 3.34636	Reactive groups: 0

Topological Properties
Globularity: 0.0062902	Sterimol/B1: 2.39756	Sterimol/B2: 2.51559	Sterimol/B3: 4.12511
Sterimol/B4: 6.54149	Sterimol/L: 20.7684

Surface and Volume Properties
Accessible surface: 658.529	Positive charged surface: 370.797	Negative charged surface: 287.732	Volume: 348.375
Hydrophobic surface: 472.126	Hydrophilic surface: 186.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.