MMsINC Database Search


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MMsINC code: MMs01549135

Type: Neutral
Formula: C₁₅H₁₈N₂O₇

SMILES:

O(C)c1cc(C(OC(C(=O)NC2CC2)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C15H18N2O7/c1-8(14(18)16-9-4-5-9)24-15(19)10-6-12(22-2)13(23-3)7-11(10)17(20)21/h6-9H,4-5H2,1-3H3,(H,16,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.942 kcal/mol

Physical Properties
Molecular Weight: 338.316 g/mol	logS: -3.70976	SlogP: 1.4359	Reactive groups: 0

Topological Properties
Globularity: 0.0672295	Sterimol/B1: 2.30348	Sterimol/B2: 4.52715	Sterimol/B3: 5.31738
Sterimol/B4: 6.7989	Sterimol/L: 17.4346

Surface and Volume Properties
Accessible surface: 595.441	Positive charged surface: 385.287	Negative charged surface: 210.154	Volume: 298.875
Hydrophobic surface: 380.888	Hydrophilic surface: 214.553

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.