MMsINC Database Search


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MMsINC code: MMs02300171

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

OC(C)(c1ccccc1)c1ccncc1

InChI:

InChI=1/C13H13NO/c1-13(15,11-5-3-2-4-6-11)12-7-9-14-10-8-12/h2-10,15H,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1035 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -1.99287	SlogP: 2.6489	Reactive groups: 0

Topological Properties
Globularity: 0.298323	Sterimol/B1: 2.10558	Sterimol/B2: 3.93383	Sterimol/B3: 3.99938
Sterimol/B4: 5.72558	Sterimol/L: 11.2362

Surface and Volume Properties
Accessible surface: 403.896	Positive charged surface: 257.042	Negative charged surface: 146.854	Volume: 205.25
Hydrophobic surface: 344.338	Hydrophilic surface: 59.558

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.