MMsINC Database Search


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MMsINC code: MMs01445042

Type: Neutral
Formula: C₁₈H₁₈N₂O₇

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.845 kcal/mol

Physical Properties
Molecular Weight: 374.349 g/mol	logS: -4.98124	SlogP: 2.7976	Reactive groups: 0

Topological Properties
Globularity: 0.0160334	Sterimol/B1: 2.38511	Sterimol/B2: 2.5981	Sterimol/B3: 3.83533
Sterimol/B4: 8.12905	Sterimol/L: 19.3608

Surface and Volume Properties
Accessible surface: 655.347	Positive charged surface: 403.91	Negative charged surface: 251.437	Volume: 334.75
Hydrophobic surface: 466.953	Hydrophilic surface: 188.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.