MMsINC Database Search


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MMsINC code: MMs00830122

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C(C)c1n(c2c(cccc2)c1C)C

InChI:

InChI=1/C12H13NO/c1-8-10-6-4-5-7-11(10)13(3)12(8)9(2)14/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4064 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.19445	SlogP: 3.04852	Reactive groups: 0

Topological Properties
Globularity: 0.0695685	Sterimol/B1: 2.12879	Sterimol/B2: 3.06741	Sterimol/B3: 3.39122
Sterimol/B4: 7.14119	Sterimol/L: 11.4383

Surface and Volume Properties
Accessible surface: 394.969	Positive charged surface: 235.816	Negative charged surface: 153.363	Volume: 196.5
Hydrophobic surface: 358.995	Hydrophilic surface: 35.974

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.