MMsINC Database Search


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MMsINC code: MMs02356301

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

OC(C([N+](=O)[O-])C)c1ccccc1

InChI:

InChI=1/C9H11NO3/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-7,9,11H,1H3/t7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6929 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -2.24382	SlogP: 1.4807	Reactive groups: 1

Topological Properties
Globularity: 0.130425	Sterimol/B1: 3.38429	Sterimol/B2: 3.68062	Sterimol/B3: 3.73755
Sterimol/B4: 4.34169	Sterimol/L: 11.0664

Surface and Volume Properties
Accessible surface: 360.856	Positive charged surface: 180.462	Negative charged surface: 180.394	Volume: 168.25
Hydrophobic surface: 248.482	Hydrophilic surface: 112.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.