MMsINC Database Search


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MMsINC code: MMs00124137

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O(C(=O)c1ccccc1)CC(=O)c1ccc(N)cc1

InChI:

InChI=1/C15H13NO3/c16-13-8-6-11(7-9-13)14(17)10-19-15(18)12-4-2-1-3-5-12/h1-9H,10,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4478 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.58674	SlogP: 2.3085	Reactive groups: 0

Topological Properties
Globularity: 0.00249516	Sterimol/B1: 2.37285	Sterimol/B2: 2.37625	Sterimol/B3: 3.46399
Sterimol/B4: 4.34078	Sterimol/L: 17.3493

Surface and Volume Properties
Accessible surface: 501.189	Positive charged surface: 280.246	Negative charged surface: 220.943	Volume: 242.25
Hydrophobic surface: 363.886	Hydrophilic surface: 137.303

Pharmacophoric Properties
Hydrogen bond donors: 1	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.