MMsINC Database Search


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MMsINC code: MMs02140739

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NC1Cc2c(C1)cccc2

InChI:

InChI=1/C17H15NO3/c19-16(14-7-3-4-8-15(14)17(20)21)18-13-9-11-5-1-2-6-12(11)10-13/h1-8,13H,9-10H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6972 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.51365	SlogP: 2.28194	Reactive groups: 0

Topological Properties
Globularity: 0.0656651	Sterimol/B1: 2.98483	Sterimol/B2: 4.13498	Sterimol/B3: 4.70836
Sterimol/B4: 4.98811	Sterimol/L: 15.7672

Surface and Volume Properties
Accessible surface: 515.627	Positive charged surface: 304.004	Negative charged surface: 211.623	Volume: 266.875
Hydrophobic surface: 403.164	Hydrophilic surface: 112.463

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

MMs02140740
MAYBRIDGE-ZINC00146600