MMsINC Database Search


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MMsINC code: MMs00446678

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(C)c1c2NC(=O)C(c3ccccc3)=C(O)c2ccc1

InChI:

InChI=1/C16H13NO3/c1-20-12-9-5-8-11-14(12)17-16(19)13(15(11)18)10-6-3-2-4-7-10/h2-9H,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2798 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.71714	SlogP: 3.0736	Reactive groups: 0

Topological Properties
Globularity: 0.0453728	Sterimol/B1: 2.77521	Sterimol/B2: 3.04156	Sterimol/B3: 3.45206
Sterimol/B4: 5.9716	Sterimol/L: 15.0698

Surface and Volume Properties
Accessible surface: 484.44	Positive charged surface: 307.497	Negative charged surface: 176.943	Volume: 249.75
Hydrophobic surface: 392.458	Hydrophilic surface: 91.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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.