MMsINC Database Search


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MMsINC code: MMs01931926

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O\1c2c(ccc(OCC)c2)C(=O)/C/1=C\c1ccncc1

InChI:

InChI=1/C16H13NO3/c1-2-19-12-3-4-13-14(10-12)20-15(16(13)18)9-11-5-7-17-8-6-11/h3-10H,2H2,1H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4753 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.66794	SlogP: 3.0965	Reactive groups: 1

Topological Properties
Globularity: 0.0059337	Sterimol/B1: 2.39557	Sterimol/B2: 2.40739	Sterimol/B3: 3.28849
Sterimol/B4: 6.72863	Sterimol/L: 17.1935

Surface and Volume Properties
Accessible surface: 512.375	Positive charged surface: 332.56	Negative charged surface: 179.815	Volume: 254.875
Hydrophobic surface: 419.455	Hydrophilic surface: 92.92

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.