MMsINC Database Search


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MMsINC code: MMs01014418

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

o1cccc1-c1n(Cc2ccccc2)c(cc1)C(OC)=O

InChI:

InChI=1/C17H15NO3/c1-20-17(19)15-10-9-14(16-8-5-11-21-16)18(15)12-13-6-3-2-4-7-13/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7074 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.98729	SlogP: 3.8494	Reactive groups: 0

Topological Properties
Globularity: 0.120422	Sterimol/B1: 2.4745	Sterimol/B2: 4.08532	Sterimol/B3: 4.14811
Sterimol/B4: 6.95781	Sterimol/L: 13.5263

Surface and Volume Properties
Accessible surface: 500.122	Positive charged surface: 280.929	Negative charged surface: 219.192	Volume: 274.75
Hydrophobic surface: 449.992	Hydrophilic surface: 50.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.