MMsINC Database Search


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MMsINC code: MMs00846269

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O(C)c1ccc(cc1)-c1n(ccc1)C=C

InChI:

InChI=1/C13H13NO/c1-3-14-10-4-5-13(14)11-6-8-12(15-2)9-7-11/h3-10H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1974 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.43065	SlogP: 3.2642	Reactive groups: 0

Topological Properties
Globularity: 0.0178298	Sterimol/B1: 2.49938	Sterimol/B2: 2.72626	Sterimol/B3: 4.49015
Sterimol/B4: 4.54113	Sterimol/L: 13.5122

Surface and Volume Properties
Accessible surface: 420.223	Positive charged surface: 241.785	Negative charged surface: 178.438	Volume: 208.875
Hydrophobic surface: 349.01	Hydrophilic surface: 71.213

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.