MMsINC Database Search


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MMsINC code: MMs02627334

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(C)c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C12H15NO2/c1-8(2)12(15)13-11-6-4-10(5-7-11)9(3)14/h4-8H,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1008 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.31014	SlogP: 2.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0272947	Sterimol/B1: 2.561	Sterimol/B2: 3.19917	Sterimol/B3: 3.2275
Sterimol/B4: 4.86524	Sterimol/L: 14.0141

Surface and Volume Properties
Accessible surface: 437.561	Positive charged surface: 264.529	Negative charged surface: 173.032	Volume: 210.25
Hydrophobic surface: 323.399	Hydrophilic surface: 114.162

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.