MMsINC Database Search


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MMsINC code: MMs02356906

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C11H15NO3/c1-8(2)10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8,10-11,13H,1-2H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9593 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.64736	SlogP: 2.1168	Reactive groups: 1

Topological Properties
Globularity: 0.149427	Sterimol/B1: 2.97198	Sterimol/B2: 3.1806	Sterimol/B3: 4.32177
Sterimol/B4: 4.55295	Sterimol/L: 12.3736

Surface and Volume Properties
Accessible surface: 402.344	Positive charged surface: 217.373	Negative charged surface: 184.971	Volume: 203.125
Hydrophobic surface: 279.071	Hydrophilic surface: 123.273

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.