MMsINC Database Search


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MMsINC code: MMs01557158

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OC(C(=O)Nc1cc(ccc1)C)C)=O

InChI:

InChI=1/C18H18N2O6/c1-11-5-4-6-14(9-11)19-17(21)12(2)26-18(22)13-7-8-16(25-3)15(10-13)20(23)24/h4-10,12H,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.628 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -5.40478	SlogP: 3.09582	Reactive groups: 0

Topological Properties
Globularity: 0.0429145	Sterimol/B1: 2.2862	Sterimol/B2: 4.47418	Sterimol/B3: 4.66663
Sterimol/B4: 5.62938	Sterimol/L: 19.1396

Surface and Volume Properties
Accessible surface: 626.068	Positive charged surface: 358.461	Negative charged surface: 267.607	Volume: 325.5
Hydrophobic surface: 454.63	Hydrophilic surface: 171.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.