MMsINC Database Search


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MMsINC code: MMs00285787

Type: Neutral
Formula: C₁₄H₁₁NO₇

SMILES:

Oc1cc(c2c(cccc2C(OC)=O)c1[N+](=O)[O-])C(OC)=O

InChI:

InChI=1/C14H11NO7/c1-21-13(17)8-5-3-4-7-11(8)9(14(18)22-2)6-10(16)12(7)15(19)20/h3-6,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.639 kcal/mol

Physical Properties
Molecular Weight: 305.242 g/mol	logS: -4.4545	SlogP: 2.0268	Reactive groups: 0

Topological Properties
Globularity: 0.0535892	Sterimol/B1: 2.33894	Sterimol/B2: 3.769	Sterimol/B3: 3.99642
Sterimol/B4: 5.97094	Sterimol/L: 12.7011

Surface and Volume Properties
Accessible surface: 478.906	Positive charged surface: 268.154	Negative charged surface: 199.613	Volume: 249.875
Hydrophobic surface: 310.815	Hydrophilic surface: 168.091

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.