MMsINC Database Search


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MMsINC code: MMs03481015

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C(=O)CCCc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C11H13NO4/c1-16-11(13)4-2-3-9-5-7-10(8-6-9)12(14)15/h5-8H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8975 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.01545	SlogP: 2.09047	Reactive groups: 1

Topological Properties
Globularity: 0.078639	Sterimol/B1: 2.17236	Sterimol/B2: 3.61038	Sterimol/B3: 3.63736
Sterimol/B4: 4.42146	Sterimol/L: 15.8507

Surface and Volume Properties
Accessible surface: 449.4	Positive charged surface: 264.182	Negative charged surface: 185.218	Volume: 208.375
Hydrophobic surface: 323.647	Hydrophilic surface: 125.753

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.