MMsINC Database Search


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MMsINC code: MMs02333510

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C12H15NO3/c1-4-9-13(2,15)11-7-5-10(6-8-11)12(14)16-3/h4-8H,1,9H2,2-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2086 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.52354	SlogP: 2.0941	Reactive groups: 0

Topological Properties
Globularity: 0.0602582	Sterimol/B1: 2.2991	Sterimol/B2: 3.63183	Sterimol/B3: 4.07352
Sterimol/B4: 4.82343	Sterimol/L: 15.0667

Surface and Volume Properties
Accessible surface: 450.765	Positive charged surface: 303.45	Negative charged surface: 147.315	Volume: 220.75
Hydrophobic surface: 341.945	Hydrophilic surface: 108.82

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

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.