MMsINC Database Search


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MMsINC code: MMs00095601

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

o1c2cc(ccc2nc1-c1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C16H13NO3/c1-10-3-8-13-14(9-10)20-15(17-13)11-4-6-12(7-5-11)16(18)19-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.508 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -5.5562	SlogP: 3.58982	Reactive groups: 0

Topological Properties
Globularity: 0.00438704	Sterimol/B1: 2.37754	Sterimol/B2: 2.5124	Sterimol/B3: 2.54044
Sterimol/B4: 5.37176	Sterimol/L: 17.8296

Surface and Volume Properties
Accessible surface: 516.865	Positive charged surface: 320.094	Negative charged surface: 196.772	Volume: 254
Hydrophobic surface: 438.166	Hydrophilic surface: 78.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.