MMsINC Database Search


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MMsINC code: MMs00798583

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(CC=C)c1cc(ccc1)C(=O)NCC

InChI:

InChI=1/C12H15NO2/c1-3-8-15-11-7-5-6-10(9-11)12(14)13-4-2/h3,5-7,9H,1,4,8H2,2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3009 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.40483	SlogP: 2.0011	Reactive groups: 0

Topological Properties
Globularity: 0.0163057	Sterimol/B1: 2.54621	Sterimol/B2: 2.70453	Sterimol/B3: 3.87209
Sterimol/B4: 4.49373	Sterimol/L: 16.6646

Surface and Volume Properties
Accessible surface: 460.172	Positive charged surface: 287.033	Negative charged surface: 173.139	Volume: 214.625
Hydrophobic surface: 326.398	Hydrophilic surface: 133.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.