MMsINC Database Search


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MMsINC code: MMs01483050

Type: Neutral
Formula: C₁₈H₁₈N₂O₇

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C18H18N2O7/c1-11-4-5-12(8-15(11)20(23)24)18(22)27-10-17(21)19-14-7-6-13(25-2)9-16(14)26-3/h4-9H,10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.281 kcal/mol

Physical Properties
Molecular Weight: 374.349 g/mol	logS: -4.8145	SlogP: 2.71592	Reactive groups: 0

Topological Properties
Globularity: 0.0132646	Sterimol/B1: 2.62701	Sterimol/B2: 3.4608	Sterimol/B3: 3.46536
Sterimol/B4: 7.24687	Sterimol/L: 19.401

Surface and Volume Properties
Accessible surface: 641.008	Positive charged surface: 403.93	Negative charged surface: 237.078	Volume: 328.625
Hydrophobic surface: 474.268	Hydrophilic surface: 166.74

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.