MMsINC Database Search


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MMsINC code: MMs01904742

Type: Neutral
Formula: C₁₈H₂₀N₂O₇

SMILES:

O=C1C(C(=O)C)C(N(CCCCCC(O)=O)C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O7/c1-11(21)15-16(12-6-8-13(9-7-12)20(26)27)19(18(25)17(15)24)10-4-2-3-5-14(22)23/h6-9,15-16H,2-5,10H2,1H3,(H,22,23)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8667 kcal/mol

Physical Properties
Molecular Weight: 376.365 g/mol	logS: -3.2737	SlogP: 1.9929	Reactive groups: 0

Topological Properties
Globularity: 0.127244	Sterimol/B1: 2.40644	Sterimol/B2: 2.54794	Sterimol/B3: 6.02908
Sterimol/B4: 10.4665	Sterimol/L: 15.8986

Surface and Volume Properties
Accessible surface: 629.502	Positive charged surface: 326.738	Negative charged surface: 302.764	Volume: 335.5
Hydrophobic surface: 346.382	Hydrophilic surface: 283.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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