MMsINC Database Search


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MMsINC code: MMs02819696

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O(C(=O)C)c1ccc(cc1)\C=C\c1ccncc1

InChI:

InChI=1/C15H13NO2/c1-12(17)18-15-6-4-13(5-7-15)2-3-14-8-10-16-11-9-14/h2-11H,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3888 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.35444	SlogP: 3.1773	Reactive groups: 0

Topological Properties
Globularity: 0.0132976	Sterimol/B1: 2.80904	Sterimol/B2: 3.04031	Sterimol/B3: 3.51043
Sterimol/B4: 4.31067	Sterimol/L: 16.5586

Surface and Volume Properties
Accessible surface: 485.161	Positive charged surface: 291.191	Negative charged surface: 193.97	Volume: 240.25
Hydrophobic surface: 424.187	Hydrophilic surface: 60.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.