MMsINC Database Search


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MMsINC code: MMs01629391

Type: Neutral
Formula: C₁₉H₂₁NO₇

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(Oc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C19H21NO7/c1-4-24-16-10-13(11-17(25-5-2)18(16)26-6-3)19(21)27-15-9-7-8-14(12-15)20(22)23/h7-12H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.169 kcal/mol

Physical Properties
Molecular Weight: 375.377 g/mol	logS: -5.42194	SlogP: 4.0101	Reactive groups: 0

Topological Properties
Globularity: 0.073679	Sterimol/B1: 2.49038	Sterimol/B2: 3.78587	Sterimol/B3: 5.02252
Sterimol/B4: 11.6986	Sterimol/L: 17.5465

Surface and Volume Properties
Accessible surface: 682.899	Positive charged surface: 418.07	Negative charged surface: 264.828	Volume: 344.75
Hydrophobic surface: 490.136	Hydrophilic surface: 192.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.