MMsINC Database Search


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MMsINC code: MMs01591123

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(C(=O)c1ccc(cc1)\C=C\C(=O)c1cccnc1)C

InChI:

InChI=1/C16H13NO3/c1-20-16(19)13-7-4-12(5-8-13)6-9-15(18)14-3-2-10-17-11-14/h2-11H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7775 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.0871	SlogP: 2.7643	Reactive groups: 1

Topological Properties
Globularity: 0.00241865	Sterimol/B1: 2.37459	Sterimol/B2: 2.3754	Sterimol/B3: 2.56878
Sterimol/B4: 6.34258	Sterimol/L: 17.4887

Surface and Volume Properties
Accessible surface: 520.671	Positive charged surface: 323.187	Negative charged surface: 197.484	Volume: 259
Hydrophobic surface: 426.764	Hydrophilic surface: 93.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.