MMsINC Database Search


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MMsINC code: MMs03505890

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C11H13NO4/c1-8(7-11(13)16-2)9-3-5-10(6-4-9)12(14)15/h3-6,8H,7H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3535 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.01545	SlogP: 2.2614	Reactive groups: 1

Topological Properties
Globularity: 0.0965659	Sterimol/B1: 2.19763	Sterimol/B2: 3.71594	Sterimol/B3: 3.79811
Sterimol/B4: 4.92148	Sterimol/L: 14.8551

Surface and Volume Properties
Accessible surface: 437.791	Positive charged surface: 254.471	Negative charged surface: 183.32	Volume: 206.75
Hydrophobic surface: 300.818	Hydrophilic surface: 136.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.