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MMsINC code: MMs03379811

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

OC(=O)CCc1ccc(cc1)-c1ccccc1N=C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5819 kcal/mol

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

Topological Properties
Globularity: 0.043136	Sterimol/B1: 2.48779	Sterimol/B2: 2.49076	Sterimol/B3: 3.73887
Sterimol/B4: 7.41564	Sterimol/L: 16.3001

Surface and Volume Properties
Accessible surface: 502.505	Positive charged surface: 278.306	Negative charged surface: 219.772	Volume: 257.75
Hydrophobic surface: 325.683	Hydrophilic surface: 176.822

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

MMs03379812
PUBCHEM-ZINC05766817