MMsINC Database Search


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MMsINC code: MMs03936253

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

O(C(=O)C(N)Cc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6282 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -2.30967	SlogP: 0.63757	Reactive groups: 0

Topological Properties
Globularity: 0.0429334	Sterimol/B1: 2.94734	Sterimol/B2: 3.06703	Sterimol/B3: 3.07493
Sterimol/B4: 4.45878	Sterimol/L: 14.4443

Surface and Volume Properties
Accessible surface: 435.353	Positive charged surface: 246.656	Negative charged surface: 188.697	Volume: 200.5
Hydrophobic surface: 270.642	Hydrophilic surface: 164.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.