MMsINC Database Search


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MMsINC code: MMs03485801

Type: Neutral
Formula: C₁₁H₁₁NO₇

SMILES:

O(C(C(O)=O)C)c1c(cc([N+](=O)[O-])cc1OC)C=O

InChI:

InChI=1/C11H11NO7/c1-6(11(14)15)19-10-7(5-13)3-8(12(16)17)4-9(10)18-2/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0033 kcal/mol

Physical Properties
Molecular Weight: 269.209 g/mol	logS: -2.60503	SlogP: 1.2678	Reactive groups: 1

Topological Properties
Globularity: 0.0591952	Sterimol/B1: 2.30644	Sterimol/B2: 3.63804	Sterimol/B3: 3.94512
Sterimol/B4: 7.21613	Sterimol/L: 13.3953

Surface and Volume Properties
Accessible surface: 446.402	Positive charged surface: 242.963	Negative charged surface: 203.439	Volume: 224
Hydrophobic surface: 196.388	Hydrophilic surface: 250.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03485802
PUBCHEM-ZINC06007555