MMsINC Database Search


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MMsINC code: MMs03398727

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(Cc1ccccc1[N+](=O)[O-])C(=O)CCC

InChI:

InChI=1/C11H13NO4/c1-2-5-11(13)16-8-9-6-3-4-7-10(9)12(14)15/h3-4,6-7H,2,5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5922 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.28119	SlogP: 2.7045	Reactive groups: 1

Topological Properties
Globularity: 0.0168733	Sterimol/B1: 2.37697	Sterimol/B2: 2.38077	Sterimol/B3: 4.20855
Sterimol/B4: 5.05036	Sterimol/L: 14.5691

Surface and Volume Properties
Accessible surface: 442.333	Positive charged surface: 250.39	Negative charged surface: 191.943	Volume: 206.25
Hydrophobic surface: 312.992	Hydrophilic surface: 129.341

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.