MMsINC Database Search


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MMsINC code: MMs01662887

Type: Neutral
Formula: C₁₈H₁₈N₂O₇

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(Oc1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C18H18N2O7/c1-11(27-14-7-4-12(5-8-14)18(22)26-3)17(21)19-15-10-13(20(23)24)6-9-16(15)25-2/h4-11H,1-3H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.056 kcal/mol

Physical Properties
Molecular Weight: 374.349 g/mol	logS: -4.98124	SlogP: 2.796	Reactive groups: 0

Topological Properties
Globularity: 0.0255233	Sterimol/B1: 2.52766	Sterimol/B2: 3.28172	Sterimol/B3: 4.17096
Sterimol/B4: 8.04172	Sterimol/L: 19.2604

Surface and Volume Properties
Accessible surface: 643.148	Positive charged surface: 390.424	Negative charged surface: 252.724	Volume: 331.75
Hydrophobic surface: 453.27	Hydrophilic surface: 189.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.