MMsINC Database Search


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MMsINC code: MMs01449911

Type: Neutral
Formula: C₁₈H₂₄N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)NC2CCCCCC2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H24N2O7/c1-25-15-9-13(14(20(23)24)10-16(15)26-2)18(22)27-11-17(21)19-12-7-5-3-4-6-8-12/h9-10,12H,3-8,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.177 kcal/mol

Physical Properties
Molecular Weight: 380.397 g/mol	logS: -4.81653	SlogP: 2.6078	Reactive groups: 0

Topological Properties
Globularity: 0.0302673	Sterimol/B1: 2.56197	Sterimol/B2: 2.95114	Sterimol/B3: 4.29347
Sterimol/B4: 8.69131	Sterimol/L: 19.6626

Surface and Volume Properties
Accessible surface: 654.066	Positive charged surface: 465.647	Negative charged surface: 188.419	Volume: 346.25
Hydrophobic surface: 492.688	Hydrophilic surface: 161.378

Pharmacophoric Properties
Hydrogen bond donors: 1	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.