MMsINC Database Search


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MMsINC code: MMs02380915

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O1CCCC1COC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H13NO5/c14-12(18-8-11-2-1-7-17-11)9-3-5-10(6-4-9)13(15)16/h3-6,11H,1-2,7-8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1553 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -3.25186	SlogP: 1.9306	Reactive groups: 0

Topological Properties
Globularity: 0.024726	Sterimol/B1: 2.69393	Sterimol/B2: 2.80539	Sterimol/B3: 3.23
Sterimol/B4: 5.4794	Sterimol/L: 16.0841

Surface and Volume Properties
Accessible surface: 471.969	Positive charged surface: 273.694	Negative charged surface: 198.275	Volume: 224.625
Hydrophobic surface: 341.542	Hydrophilic surface: 130.427

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.