MMsINC Database Search


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MMsINC code: MMs00847476

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0368 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.74223	SlogP: 2.88962	Reactive groups: 0

Topological Properties
Globularity: 0.0781936	Sterimol/B1: 2.55972	Sterimol/B2: 4.49637	Sterimol/B3: 4.83008
Sterimol/B4: 5.21176	Sterimol/L: 15.2365

Surface and Volume Properties
Accessible surface: 518.263	Positive charged surface: 305.788	Negative charged surface: 212.476	Volume: 263.25
Hydrophobic surface: 394.475	Hydrophilic surface: 123.788

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00847477
CHEMDIV-ZINC00261249