MMsINC Database Search


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MMsINC code: MMs02240476

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

O(CCO)c1ccc(cc1[N+](=O)[O-])C(CC)(C)C

InChI:

InChI=1/C13H19NO4/c1-4-13(2,3)10-5-6-12(18-8-7-15)11(9-10)14(16)17/h5-6,9,15H,4,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8079 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -4.55775	SlogP: 2.6535	Reactive groups: 0

Topological Properties
Globularity: 0.0603427	Sterimol/B1: 2.52053	Sterimol/B2: 3.57292	Sterimol/B3: 3.67402
Sterimol/B4: 6.91561	Sterimol/L: 14.4639

Surface and Volume Properties
Accessible surface: 485.355	Positive charged surface: 305.489	Negative charged surface: 179.867	Volume: 243.75
Hydrophobic surface: 301.751	Hydrophilic surface: 183.604

Pharmacophoric Properties
Hydrogen bond donors: 1	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.