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MMsINC code: MMs03377595

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

OC(=O)CCc1ccccc1-c1cc(N=C=O)ccc1

InChI:

InChI=1/C16H13NO3/c18-11-17-14-6-3-5-13(10-14)15-7-2-1-4-12(15)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)=61.0251 kcal/mol

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

Topological Properties
Globularity: 0.17187	Sterimol/B1: 3.12143	Sterimol/B2: 3.55514	Sterimol/B3: 4.31891
Sterimol/B4: 7.64546	Sterimol/L: 14.0234

Surface and Volume Properties
Accessible surface: 482.112	Positive charged surface: 263.28	Negative charged surface: 216.18	Volume: 255.75
Hydrophobic surface: 297.807	Hydrophilic surface: 184.305

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

MMs03377596
PUBCHEM-ZINC05764152