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MMsINC code: MMs02792044

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

OC(=O)CCc1ccc(cc1)-c1cc(N=C=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5042 kcal/mol

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

Topological Properties
Globularity: 0.0264909	Sterimol/B1: 2.45547	Sterimol/B2: 3.04151	Sterimol/B3: 3.07779
Sterimol/B4: 5.48036	Sterimol/L: 18.0284

Surface and Volume Properties
Accessible surface: 499.545	Positive charged surface: 258.279	Negative charged surface: 230.195	Volume: 255.375
Hydrophobic surface: 311.644	Hydrophilic surface: 187.901

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

MMs02792045
PUBCHEM-ZINC01258392