MMsINC Database Search


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MMsINC code: MMs03005655

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

[O-][n+]1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C13H11NO/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6341 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.33421	SlogP: 2.4904	Reactive groups: 0

Topological Properties
Globularity: 4.63697e-07	Sterimol/B1: 2.09981	Sterimol/B2: 2.10034	Sterimol/B3: 3.585
Sterimol/B4: 4.05646	Sterimol/L: 14.9407

Surface and Volume Properties
Accessible surface: 425.497	Positive charged surface: 185.126	Negative charged surface: 240.37	Volume: 203.125
Hydrophobic surface: 382.733	Hydrophilic surface: 42.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.