MMsINC Database Search


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MMsINC code: MMs02130230

Type: Neutral
Formula: C₁₀H₁₁NO₇

SMILES:

O(C)c1c([N+](=O)[O-])c(cc(OC)c1OC)C(O)=O

InChI:

InChI=1/C10H11NO7/c1-16-6-4-5(10(12)13)7(11(14)15)9(18-3)8(6)17-2/h4H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2761 kcal/mol

Physical Properties
Molecular Weight: 257.198 g/mol	logS: -2.29565	SlogP: 1.3188	Reactive groups: 0

Topological Properties
Globularity: 0.124855	Sterimol/B1: 2.61453	Sterimol/B2: 3.09323	Sterimol/B3: 3.99383
Sterimol/B4: 7.56435	Sterimol/L: 10.7224

Surface and Volume Properties
Accessible surface: 440.268	Positive charged surface: 309.586	Negative charged surface: 130.682	Volume: 212.375
Hydrophobic surface: 272.022	Hydrophilic surface: 168.246

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02130231
MAYBRIDGE-ZINC00090714