MMsINC Database Search


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MMsINC code: MMs02279366

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C11H13NO4/c1-7(8(2)13)11(14)9-3-5-10(6-4-9)12(15)16/h3-7,11,14H,1-2H3/t7-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9473 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -2.36853	SlogP: 1.9488	Reactive groups: 0

Topological Properties
Globularity: 0.101232	Sterimol/B1: 2.21645	Sterimol/B2: 2.34792	Sterimol/B3: 4.50642
Sterimol/B4: 5.16873	Sterimol/L: 13.585

Surface and Volume Properties
Accessible surface: 414.591	Positive charged surface: 199.762	Negative charged surface: 214.829	Volume: 203.25
Hydrophobic surface: 252.999	Hydrophilic surface: 161.592

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.