MMsINC Database Search


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MMsINC code: MMs03494535

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O(C)c1cc(ccc1)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13NO3/c1-19-15-4-2-3-13(11-15)6-5-12-7-9-14(10-8-12)16(17)18/h2-11H,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3037 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -5.09967	SlogP: 3.7738	Reactive groups: 0

Topological Properties
Globularity: 0.00276875	Sterimol/B1: 2.37479	Sterimol/B2: 2.37531	Sterimol/B3: 2.77596
Sterimol/B4: 5.3895	Sterimol/L: 17.3468

Surface and Volume Properties
Accessible surface: 493.787	Positive charged surface: 250.043	Negative charged surface: 243.744	Volume: 247
Hydrophobic surface: 399.928	Hydrophilic surface: 93.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.