MMsINC Database Search


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MMsINC code: MMs02356316

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C10H13NO3/c1-2-9(11(13)14)10(12)8-6-4-3-5-7-8/h3-7,9-10,12H,2H2,1H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9968 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -2.44559	SlogP: 1.8708	Reactive groups: 1

Topological Properties
Globularity: 0.126306	Sterimol/B1: 2.86219	Sterimol/B2: 3.65522	Sterimol/B3: 4.03629
Sterimol/B4: 4.09889	Sterimol/L: 12.3939

Surface and Volume Properties
Accessible surface: 387.127	Positive charged surface: 204.516	Negative charged surface: 182.61	Volume: 186.75
Hydrophobic surface: 271.388	Hydrophilic surface: 115.739

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.