MMsINC Database Search


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MMsINC code: MMs00617531

Type: Neutral
Formula: C₉H₉NO₅

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1)C(OC)=O

InChI:

InChI=1/C9H9NO5/c1-14-8-4-6(9(11)15-2)3-7(5-8)10(12)13/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5046 kcal/mol

Physical Properties
Molecular Weight: 211.173 g/mol	logS: -2.60722	SlogP: 1.39	Reactive groups: 0

Topological Properties
Globularity: 0.0148081	Sterimol/B1: 2.37506	Sterimol/B2: 2.37616	Sterimol/B3: 2.49023
Sterimol/B4: 6.83731	Sterimol/L: 12.7823

Surface and Volume Properties
Accessible surface: 403.687	Positive charged surface: 245.674	Negative charged surface: 158.013	Volume: 181.5
Hydrophobic surface: 269.145	Hydrophilic surface: 134.542

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.