MMsINC Database Search


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MMsINC code: MMs02311974

Type: Neutral
Formula: C₁₃H₁₃NO₈

SMILES:

O(C(=O)C)c1ccc([N+](=O)[O-])cc1C(OC(=O)C)OC(=O)C

InChI:

InChI=1/C13H13NO8/c1-7(15)20-12-5-4-10(14(18)19)6-11(12)13(21-8(2)16)22-9(3)17/h4-6,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.751 kcal/mol

Physical Properties
Molecular Weight: 311.246 g/mol	logS: -3.21398	SlogP: 1.7404	Reactive groups: 0

Topological Properties
Globularity: 0.427338	Sterimol/B1: 1.969	Sterimol/B2: 3.84975	Sterimol/B3: 5.92585
Sterimol/B4: 10.3006	Sterimol/L: 11.6525

Surface and Volume Properties
Accessible surface: 530.361	Positive charged surface: 260.223	Negative charged surface: 270.138	Volume: 259.5
Hydrophobic surface: 351.364	Hydrophilic surface: 178.997

Pharmacophoric Properties
Hydrogen bond donors: 0	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.