MMsINC Database Search


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MMsINC code: MMs02245224

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1cccc(\C=[N+](\[O-])/C)c1O

InChI:

InChI=1/C9H11NO3/c1-10(12)6-7-4-3-5-8(13-2)9(7)11/h3-6,11H,1-2H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2785 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.50748	SlogP: 0.9598	Reactive groups: 0

Topological Properties
Globularity: 0.0215204	Sterimol/B1: 2.47195	Sterimol/B2: 2.60161	Sterimol/B3: 3.70256
Sterimol/B4: 4.72766	Sterimol/L: 12.8869

Surface and Volume Properties
Accessible surface: 378.671	Positive charged surface: 246.023	Negative charged surface: 132.648	Volume: 172.75
Hydrophobic surface: 302.012	Hydrophilic surface: 76.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.