MMsINC Database Search


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MMsINC code: MMs00615590

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O1CCCC1COC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H13NO5/c14-12(18-8-11-5-2-6-17-11)9-3-1-4-10(7-9)13(15)16/h1,3-4,7,11H,2,5-6,8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2329 kcal/mol

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

Topological Properties
Globularity: 0.0259426	Sterimol/B1: 2.55447	Sterimol/B2: 2.71625	Sterimol/B3: 3.39552
Sterimol/B4: 5.81951	Sterimol/L: 16.0353

Surface and Volume Properties
Accessible surface: 472.607	Positive charged surface: 272.141	Negative charged surface: 200.466	Volume: 224.625
Hydrophobic surface: 341.563	Hydrophilic surface: 131.044

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.