MMsINC Database Search


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MMsINC code: MMs01282004

Type: Neutral
Formula: C₁₈H₂₀N₂O₇

SMILES:

O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O7/c1-11-8-14(12(2)19(11)9-13-4-3-7-25-13)15(21)10-26-18(22)16-5-6-17(27-16)20(23)24/h5-6,8,13H,3-4,7,9-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4685 kcal/mol

Physical Properties
Molecular Weight: 376.365 g/mol	logS: -4.37795	SlogP: 3.09124	Reactive groups: 0

Topological Properties
Globularity: 0.0343035	Sterimol/B1: 2.41145	Sterimol/B2: 3.79579	Sterimol/B3: 3.97078
Sterimol/B4: 8.38776	Sterimol/L: 19.6238

Surface and Volume Properties
Accessible surface: 643.508	Positive charged surface: 377.925	Negative charged surface: 265.582	Volume: 338.625
Hydrophobic surface: 447.949	Hydrophilic surface: 195.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.