MMsINC Database Search


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MMsINC code: MMs03517627

Type: Neutral
Formula: C₁₀H₁₀N₂O₄

SMILES:

OC(=O)C1(N)Cc2cc([N+](=O)[O-])ccc2C1

InChI:

InChI=1/C10H10N2O4/c11-10(9(13)14)4-6-1-2-8(12(15)16)3-7(6)5-10/h1-3H,4-5,11H2,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2443 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -2.08121	SlogP: 0.47544	Reactive groups: 0

Topological Properties
Globularity: 0.13096	Sterimol/B1: 3.06774	Sterimol/B2: 3.23637	Sterimol/B3: 3.71188
Sterimol/B4: 4.93692	Sterimol/L: 12.286

Surface and Volume Properties
Accessible surface: 400.646	Positive charged surface: 209.747	Negative charged surface: 190.899	Volume: 189.875
Hydrophobic surface: 184.223	Hydrophilic surface: 216.423

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.