MMsINC Database Search


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MMsINC code: MMs01725564

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=C1NC(=O)CCC1(CC)c1ccccc1

InChI:

InChI=1/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9081 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.80387	SlogP: 1.771	Reactive groups: 0

Topological Properties
Globularity: 0.297835	Sterimol/B1: 2.48997	Sterimol/B2: 3.51805	Sterimol/B3: 4.08484
Sterimol/B4: 5.81906	Sterimol/L: 12.2578

Surface and Volume Properties
Accessible surface: 400.604	Positive charged surface: 233.359	Negative charged surface: 167.244	Volume: 212.125
Hydrophobic surface: 273.449	Hydrophilic surface: 127.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.