MMsINC Database Search


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MMsINC code: MMs00003837

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C10H11NO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5506 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -2.94552	SlogP: 1.70037	Reactive groups: 1

Topological Properties
Globularity: 0.067178	Sterimol/B1: 2.5678	Sterimol/B2: 3.61778	Sterimol/B3: 3.61917
Sterimol/B4: 3.66288	Sterimol/L: 14.5336

Surface and Volume Properties
Accessible surface: 423.486	Positive charged surface: 235.457	Negative charged surface: 188.029	Volume: 192.875
Hydrophobic surface: 284.719	Hydrophilic surface: 138.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.