MMsINC Database Search


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MMsINC code: MMs01550973

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C16H15NO3/c1-20-15(18)11-17-16(19)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3729 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -4.36556	SlogP: 2.2564	Reactive groups: 1

Topological Properties
Globularity: 0.00437615	Sterimol/B1: 2.37546	Sterimol/B2: 2.37619	Sterimol/B3: 3.16
Sterimol/B4: 5.84703	Sterimol/L: 18.6076

Surface and Volume Properties
Accessible surface: 527.19	Positive charged surface: 304.944	Negative charged surface: 210.306	Volume: 263.625
Hydrophobic surface: 432.506	Hydrophilic surface: 94.684

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.