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MMsINC code: MMs03380586

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

OC(=O)CCc1cc(ccc1)-c1ccccc1N=C=O

InChI:

InChI=1/C16H13NO3/c18-11-17-15-7-2-1-6-14(15)13-5-3-4-12(10-13)8-9-16(19)20/h1-7,10H,8-9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7763 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.65436	SlogP: 3.33807	Reactive groups: 1

Topological Properties
Globularity: 0.124951	Sterimol/B1: 2.41395	Sterimol/B2: 2.4244	Sterimol/B3: 5.31695
Sterimol/B4: 7.14721	Sterimol/L: 14.438

Surface and Volume Properties
Accessible surface: 500.475	Positive charged surface: 277.37	Negative charged surface: 218.679	Volume: 257.5
Hydrophobic surface: 323.899	Hydrophilic surface: 176.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03380587
PUBCHEM-ZINC05768056