MMsINC Database Search


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MMsINC code: MMs02335765

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OCC(NC(=O)C)Cc1ccc(cc1)C

InChI:

InChI=1/C12H17NO2/c1-9-3-5-11(6-4-9)7-12(8-14)13-10(2)15/h3-6,12,14H,7-8H2,1-2H3,(H,13,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1997 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.87122	SlogP: 1.03449	Reactive groups: 0

Topological Properties
Globularity: 0.124051	Sterimol/B1: 3.52195	Sterimol/B2: 3.55113	Sterimol/B3: 4.60141
Sterimol/B4: 4.60603	Sterimol/L: 12.4811

Surface and Volume Properties
Accessible surface: 449.379	Positive charged surface: 293.393	Negative charged surface: 155.986	Volume: 218
Hydrophobic surface: 365.27	Hydrophilic surface: 84.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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.