MMsINC Database Search


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MMsINC code: MMs02750827

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

Oc1ccc(cc1)\C=C\1/N(c2c(cccc2)C/1=O)C(=O)C

InChI:

InChI=1/C17H13NO3/c1-11(19)18-15-5-3-2-4-14(15)17(21)16(18)10-12-6-8-13(20)9-7-12/h2-10,20H,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8987 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -3.91941	SlogP: 2.9825	Reactive groups: 1

Topological Properties
Globularity: 0.0615529	Sterimol/B1: 2.0661	Sterimol/B2: 3.11326	Sterimol/B3: 3.50696
Sterimol/B4: 7.53598	Sterimol/L: 15.2216

Surface and Volume Properties
Accessible surface: 490.139	Positive charged surface: 277.681	Negative charged surface: 212.458	Volume: 266.375
Hydrophobic surface: 377.268	Hydrophilic surface: 112.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.