MMsINC Database Search


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MMsINC code: MMs02199470

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O=C(n1cc(c2c1cccc2)\C=C\C=O)C

InChI:

InChI=1/C13H11NO2/c1-10(16)14-9-11(5-4-8-15)12-6-2-3-7-13(12)14/h2-9H,1H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2139 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.47539	SlogP: 2.5135	Reactive groups: 1

Topological Properties
Globularity: 0.00884473	Sterimol/B1: 2.33761	Sterimol/B2: 2.37418	Sterimol/B3: 2.37593
Sterimol/B4: 8.92403	Sterimol/L: 12.9282

Surface and Volume Properties
Accessible surface: 424.023	Positive charged surface: 211.44	Negative charged surface: 207.844	Volume: 212.625
Hydrophobic surface: 306.772	Hydrophilic surface: 117.251

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.