MMsINC Database Search


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MMsINC code: MMs02356872

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

OC(C(C)c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C15H15NO3/c1-11(15(17)13-5-3-2-4-6-13)12-7-9-14(10-8-12)16(18)19/h2-11,15,17H,1H3/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3393 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.97727	SlogP: 3.5274	Reactive groups: 0

Topological Properties
Globularity: 0.067847	Sterimol/B1: 2.43277	Sterimol/B2: 2.53614	Sterimol/B3: 4.76126
Sterimol/B4: 4.87879	Sterimol/L: 15.6835

Surface and Volume Properties
Accessible surface: 473.587	Positive charged surface: 230.321	Negative charged surface: 243.266	Volume: 248.25
Hydrophobic surface: 340.887	Hydrophilic surface: 132.7

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.