MMsINC Database Search


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MMsINC code: MMs02902153

Type: Neutral
Formula: C₁₈H₁₈N₂O₇

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(NC(OCc1ccccc1)=O)CO

InChI:

InChI=1/C18H18N2O7/c21-10-16(19-18(23)27-12-13-4-2-1-3-5-13)17(22)26-11-14-6-8-15(9-7-14)20(24)25/h1-9,16,21H,10-12H2,(H,19,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6035 kcal/mol

Physical Properties
Molecular Weight: 374.349 g/mol	logS: -4.37159	SlogP: 2.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0331129	Sterimol/B1: 2.73952	Sterimol/B2: 3.58517	Sterimol/B3: 4.58281
Sterimol/B4: 5.34204	Sterimol/L: 21.9422

Surface and Volume Properties
Accessible surface: 667.946	Positive charged surface: 365.053	Negative charged surface: 302.893	Volume: 333.25
Hydrophobic surface: 441.988	Hydrophilic surface: 225.958

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.