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MMsINC code: MMs02791594

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

OC(=O)CCc1cc(ccc1)-c1cc(N=C=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6424 kcal/mol

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

Topological Properties
Globularity: 0.0290145	Sterimol/B1: 2.5513	Sterimol/B2: 2.87208	Sterimol/B3: 3.07598
Sterimol/B4: 7.40678	Sterimol/L: 17.0836

Surface and Volume Properties
Accessible surface: 502.023	Positive charged surface: 257.147	Negative charged surface: 233.804	Volume: 254.875
Hydrophobic surface: 311.669	Hydrophilic surface: 190.354

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

MMs02791595
PUBCHEM-ZINC01257294