MMsINC Database Search


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MMsINC code: MMs02667464

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

OC(c1ccccc1C)c1ncccc1

InChI:

InChI=1/C13H13NO/c1-10-6-2-3-7-11(10)13(15)12-8-4-5-9-14-12/h2-9,13,15H,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.777 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.2925	SlogP: 2.56722	Reactive groups: 0

Topological Properties
Globularity: 0.192647	Sterimol/B1: 2.13263	Sterimol/B2: 2.61378	Sterimol/B3: 4.20022
Sterimol/B4: 5.98318	Sterimol/L: 11.6346

Surface and Volume Properties
Accessible surface: 401.855	Positive charged surface: 236.326	Negative charged surface: 165.53	Volume: 206.125
Hydrophobic surface: 367.933	Hydrophilic surface: 33.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.