MMsINC Database Search


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MMsINC code: MMs03582342

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(C(NC(=O)C1CC1)C)c1ccccc1

InChI:

InChI=1/C13H17NO2/c1-9(14-13(16)11-7-8-11)12(15)10-5-3-2-4-6-10/h2-6,9,11-12,15H,7-8H2,1H3,(H,14,16)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6724 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -1.96454	SlogP: 1.7302	Reactive groups: 0

Topological Properties
Globularity: 0.0763359	Sterimol/B1: 2.25296	Sterimol/B2: 2.62527	Sterimol/B3: 4.46609
Sterimol/B4: 5.81287	Sterimol/L: 14.7442

Surface and Volume Properties
Accessible surface: 457.862	Positive charged surface: 276.521	Negative charged surface: 181.341	Volume: 227
Hydrophobic surface: 328.337	Hydrophilic surface: 129.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.