MMsINC Database Search


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MMsINC code: MMs03183492

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=Cc1c2c(n(c1)C)c(ccc2)CC

InChI:

InChI=1/C12H13NO/c1-3-9-5-4-6-11-10(8-14)7-13(2)12(9)11/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8066 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.25059	SlogP: 2.91237	Reactive groups: 1

Topological Properties
Globularity: 0.0748295	Sterimol/B1: 2.08053	Sterimol/B2: 3.73882	Sterimol/B3: 4.58594
Sterimol/B4: 5.48746	Sterimol/L: 11.5872

Surface and Volume Properties
Accessible surface: 383.73	Positive charged surface: 239.829	Negative charged surface: 138.765	Volume: 195.5
Hydrophobic surface: 281.695	Hydrophilic surface: 102.035

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.