MMsINC Database Search


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MMsINC code: MMs02213766

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O=C1CCCCC1C(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H15NO4/c15-12-4-2-1-3-11(12)13(16)9-5-7-10(8-6-9)14(17)18/h5-8,11,13,16H,1-4H2/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.484 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.98348	SlogP: 2.483	Reactive groups: 0

Topological Properties
Globularity: 0.105092	Sterimol/B1: 2.29658	Sterimol/B2: 3.75513	Sterimol/B3: 4.40946
Sterimol/B4: 4.82116	Sterimol/L: 13.6359

Surface and Volume Properties
Accessible surface: 443.242	Positive charged surface: 249.694	Negative charged surface: 193.548	Volume: 228.75
Hydrophobic surface: 307.509	Hydrophilic surface: 135.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.