MMsINC Database Search


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MMsINC code: MMs01475198

Type: Neutral
Formula: C₁₇H₂₂N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N2CCCCC2C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C17H22N2O7/c1-11-6-4-5-7-18(11)16(20)10-26-17(21)12-8-14(24-2)15(25-3)9-13(12)19(22)23/h8-9,11H,4-7,10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.725 kcal/mol

Physical Properties
Molecular Weight: 366.37 g/mol	logS: -3.80554	SlogP: 2.1698	Reactive groups: 0

Topological Properties
Globularity: 0.0521258	Sterimol/B1: 2.23893	Sterimol/B2: 3.68408	Sterimol/B3: 4.81224
Sterimol/B4: 7.69499	Sterimol/L: 18.1329

Surface and Volume Properties
Accessible surface: 620.366	Positive charged surface: 443.888	Negative charged surface: 176.478	Volume: 326.875
Hydrophobic surface: 468.686	Hydrophilic surface: 151.68

Pharmacophoric Properties
Hydrogen bond donors: 0	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.