MMsINC Database Search


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MMsINC code: MMs02857738

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(CC)C

InChI:

InChI=1/C10H13NO3/c1-3-7(2)8-4-5-10(12)9(6-8)11(13)14/h4-7,12H,3H2,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3519 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -3.83274	SlogP: 2.8139	Reactive groups: 0

Topological Properties
Globularity: 0.126037	Sterimol/B1: 2.45053	Sterimol/B2: 4.22794	Sterimol/B3: 4.64141
Sterimol/B4: 4.7874	Sterimol/L: 12.036

Surface and Volume Properties
Accessible surface: 394.495	Positive charged surface: 219.949	Negative charged surface: 174.546	Volume: 187.375
Hydrophobic surface: 232.495	Hydrophilic surface: 162

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

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.