MMsINC Database Search


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MMsINC code: MMs01719688

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(C)c1cc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccc(cc2)CO)cc1

InChI:

InChI=1/C17H16N2O7/c1-25-13-6-7-14(15(8-13)19(23)24)18-16(21)10-26-17(22)12-4-2-11(9-20)3-5-12/h2-8,20H,9-10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.038 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -4.37467	SlogP: 2.1576	Reactive groups: 0

Topological Properties
Globularity: 0.0112897	Sterimol/B1: 1.98086	Sterimol/B2: 2.70571	Sterimol/B3: 2.80354
Sterimol/B4: 8.22069	Sterimol/L: 19.0181

Surface and Volume Properties
Accessible surface: 620.577	Positive charged surface: 368.391	Negative charged surface: 252.186	Volume: 314.375
Hydrophobic surface: 397.621	Hydrophilic surface: 222.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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.