MMsINC Database Search


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MMsINC code: MMs02955471

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O1NC(=C)\C(=C/c2ccc(O)cc2)\C1=O

InChI:

InChI=1/C11H9NO3/c1-7-10(11(14)15-12-7)6-8-2-4-9(13)5-3-8/h2-6,12-13H,1H2/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7049 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.32798	SlogP: 1.3507	Reactive groups: 1

Topological Properties
Globularity: 0.0339809	Sterimol/B1: 2.13959	Sterimol/B2: 2.72755	Sterimol/B3: 3.11571
Sterimol/B4: 4.89006	Sterimol/L: 12.9042

Surface and Volume Properties
Accessible surface: 389.312	Positive charged surface: 215.696	Negative charged surface: 173.616	Volume: 185.75
Hydrophobic surface: 225.834	Hydrophilic surface: 163.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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.