MMsINC Database Search


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MMsINC code: MMs03253288

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C(Nc1ccccc1)C=C=C(C)C

InChI:

InChI=1/C12H13NO/c1-10(2)8-9-12(14)13-11-6-4-3-5-7-11/h3-7,9H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8902 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.9444	SlogP: 2.7464	Reactive groups: 0

Topological Properties
Globularity: 0.0591834	Sterimol/B1: 2.3288	Sterimol/B2: 3.25015	Sterimol/B3: 4.58146
Sterimol/B4: 4.63735	Sterimol/L: 13.8856

Surface and Volume Properties
Accessible surface: 433.89	Positive charged surface: 260.919	Negative charged surface: 172.971	Volume: 200.625
Hydrophobic surface: 386.48	Hydrophilic surface: 47.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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.