MMsINC Database Search


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MMsINC code: MMs00105932

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.086 kcal/mol

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

Topological Properties
Globularity: 0.00249739	Sterimol/B1: 2.37333	Sterimol/B2: 2.37676	Sterimol/B3: 3.8754
Sterimol/B4: 4.04767	Sterimol/L: 17.441

Surface and Volume Properties
Accessible surface: 499.043	Positive charged surface: 279.155	Negative charged surface: 219.888	Volume: 245
Hydrophobic surface: 363.186	Hydrophilic surface: 135.857

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.