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MMsINC code: MMs02555250

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C11H13NO4/c1-7(2)10(11(13)14)8-3-5-9(6-4-8)12(15)16/h3-7,10H,1-2H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7531 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.43819	SlogP: 2.419	Reactive groups: 0

Topological Properties
Globularity: 0.175759	Sterimol/B1: 2.16976	Sterimol/B2: 3.52173	Sterimol/B3: 3.89601
Sterimol/B4: 7.03614	Sterimol/L: 12.472

Surface and Volume Properties
Accessible surface: 414.691	Positive charged surface: 215.091	Negative charged surface: 199.6	Volume: 205.125
Hydrophobic surface: 217.218	Hydrophilic surface: 197.473

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02555251
OTAVA-ZINC00467517