MMsINC Database Search


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MMsINC code: MMs02823645

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)C(NC(=O)CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NO3/c19-15(12-11-13-7-3-1-4-8-13)18-16(17(20)21)14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,18,19)(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9629 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.23814	SlogP: 2.65677	Reactive groups: 0

Topological Properties
Globularity: 0.0703341	Sterimol/B1: 3.14185	Sterimol/B2: 3.23315	Sterimol/B3: 3.88819
Sterimol/B4: 5.91695	Sterimol/L: 16.4623

Surface and Volume Properties
Accessible surface: 548.293	Positive charged surface: 307.779	Negative charged surface: 240.514	Volume: 280.75
Hydrophobic surface: 430.383	Hydrophilic surface: 117.91

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02823646
PUBCHEM-ZINC01845209