MMsINC Database Search


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MMsINC code: MMs02659063

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1N=C(\C(=C/c2oc(cc2)C)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C16H13NO3/c1-10-3-6-12(7-4-10)15-14(16(18)20-17-15)9-13-8-5-11(2)19-13/h3-9H,1-2H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.731 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -5.59589	SlogP: 3.24094	Reactive groups: 0

Topological Properties
Globularity: 0.145297	Sterimol/B1: 3.12282	Sterimol/B2: 3.44054	Sterimol/B3: 4.09962
Sterimol/B4: 6.08582	Sterimol/L: 12.8123

Surface and Volume Properties
Accessible surface: 444.135	Positive charged surface: 240.963	Negative charged surface: 203.172	Volume: 252
Hydrophobic surface: 354.363	Hydrophilic surface: 89.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.