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MMsINC code: MMs02361942

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

O(C(=O)CC(=O)Cc1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C12H13NO5/c1-2-18-12(15)8-11(14)7-9-4-3-5-10(6-9)13(16)17/h3-6H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1302 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -3.15879	SlogP: 1.65957	Reactive groups: 1

Topological Properties
Globularity: 0.0682983	Sterimol/B1: 2.89644	Sterimol/B2: 3.95313	Sterimol/B3: 4.40093
Sterimol/B4: 4.41217	Sterimol/L: 16.0365

Surface and Volume Properties
Accessible surface: 480.326	Positive charged surface: 273.818	Negative charged surface: 206.509	Volume: 227.75
Hydrophobic surface: 316.099	Hydrophilic surface: 164.227

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

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.