MMsINC Database Search


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MMsINC code: MMs03454844

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1C(=Nc2c(cccc2)C1=O)COc1cc(ccc1)C

InChI:

InChI=1/C16H13NO3/c1-11-5-4-6-12(9-11)19-10-15-17-14-8-3-2-7-13(14)16(18)20-15/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.42 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -5.0659	SlogP: 3.27442	Reactive groups: 0

Topological Properties
Globularity: 0.00883038	Sterimol/B1: 2.34587	Sterimol/B2: 2.54763	Sterimol/B3: 2.79139
Sterimol/B4: 6.57327	Sterimol/L: 15.9409

Surface and Volume Properties
Accessible surface: 506.132	Positive charged surface: 287.572	Negative charged surface: 218.56	Volume: 255
Hydrophobic surface: 425.703	Hydrophilic surface: 80.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.