MMsINC Database Search


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MMsINC code: MMs02395184

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

Oc1ccccc1C(=O)\C=C\c1ncccc1

InChI:

InChI=1/C14H11NO2/c16-13-7-2-1-6-12(13)14(17)9-8-11-5-3-4-10-15-11/h1-10,16H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9119 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.49634	SlogP: 2.6833	Reactive groups: 1

Topological Properties
Globularity: 0.00167464	Sterimol/B1: 2.15084	Sterimol/B2: 2.19303	Sterimol/B3: 2.5634
Sterimol/B4: 5.90782	Sterimol/L: 14.6527

Surface and Volume Properties
Accessible surface: 451.392	Positive charged surface: 253.964	Negative charged surface: 197.428	Volume: 220.375
Hydrophobic surface: 366.93	Hydrophilic surface: 84.462

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.