MMsINC Database Search


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MMsINC code: MMs02093326

Type: Neutral
Formula: C₁₁H₁₁NO₆

SMILES:

O(C(=O)C(C(OC)=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C11H11NO6/c1-17-10(13)9(11(14)18-2)7-3-5-8(6-4-7)12(15)16/h3-6,9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7128 kcal/mol

Physical Properties
Molecular Weight: 253.21 g/mol	logS: -2.90104	SlogP: 1.0244	Reactive groups: 0

Topological Properties
Globularity: 0.138391	Sterimol/B1: 2.35726	Sterimol/B2: 3.50785	Sterimol/B3: 4.17274
Sterimol/B4: 7.65584	Sterimol/L: 13.3181

Surface and Volume Properties
Accessible surface: 456.948	Positive charged surface: 282.009	Negative charged surface: 174.939	Volume: 215.25
Hydrophobic surface: 318.488	Hydrophilic surface: 138.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.