MMsINC Database Search


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MMsINC code: MMs02356302

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1988 kcal/mol

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

Topological Properties
Globularity: 0.134512	Sterimol/B1: 2.3589	Sterimol/B2: 2.58919	Sterimol/B3: 4.43949
Sterimol/B4: 5.01023	Sterimol/L: 11.2667

Surface and Volume Properties
Accessible surface: 358.528	Positive charged surface: 168.976	Negative charged surface: 189.552	Volume: 168.625
Hydrophobic surface: 233.45	Hydrophilic surface: 125.078

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.