MMsINC Database Search


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MMsINC code: MMs01496831

Type: Neutral
Formula: C₂₀H₁₈N₂O₇

SMILES:

o1c2c(cccc2)c(C)c1C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)C)=O

InChI:

InChI=1/C20H18N2O7/c1-11-14-6-4-5-7-16(14)29-18(11)20(24)28-12(2)19(23)21-15-10-13(22(25)26)8-9-17(15)27-3/h4-10,12H,1-3H3,(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.876 kcal/mol

Physical Properties
Molecular Weight: 398.371 g/mol	logS: -6.68958	SlogP: 3.84202	Reactive groups: 0

Topological Properties
Globularity: 0.0488081	Sterimol/B1: 2.38583	Sterimol/B2: 3.29629	Sterimol/B3: 4.98701
Sterimol/B4: 8.73569	Sterimol/L: 18.4787

Surface and Volume Properties
Accessible surface: 667.895	Positive charged surface: 376.84	Negative charged surface: 285.378	Volume: 353.625
Hydrophobic surface: 488.924	Hydrophilic surface: 178.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.