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MMsINC code: MMs02413118

Type: Neutral
Formula: C₁₅H₁₄NO₂+

SMILES:

OC(=O)C[n+]1ccc(cc1)\C=C/c1ccccc1

InChI:

InChI=1/C15H13NO2/c17-15(18)12-16-10-8-14(9-11-16)7-6-13-4-2-1-3-5-13/h1-11H,12H2/p+1/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8052 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -2.86638	SlogP: 2.4955	Reactive groups: 0

Topological Properties
Globularity: 0.112058	Sterimol/B1: 2.53398	Sterimol/B2: 3.04021	Sterimol/B3: 3.74174
Sterimol/B4: 7.20503	Sterimol/L: 13.3279

Surface and Volume Properties
Accessible surface: 461.085	Positive charged surface: 296.43	Negative charged surface: 164.655	Volume: 239.625
Hydrophobic surface: 340.553	Hydrophilic surface: 120.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs02413119
NCID-ZINC04895952