MMsINC Database Search


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MMsINC code: MMs00569024

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(=O)CC(NCC(C)C)c1ccccc1

InChI:

InChI=1/C13H19NO2/c1-10(2)9-14-12(8-13(15)16)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9064 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -1.73389	SlogP: 2.5435	Reactive groups: 0

Topological Properties
Globularity: 0.109562	Sterimol/B1: 2.4316	Sterimol/B2: 3.251	Sterimol/B3: 3.53392
Sterimol/B4: 7.25174	Sterimol/L: 13.0527

Surface and Volume Properties
Accessible surface: 469.478	Positive charged surface: 311.706	Negative charged surface: 157.772	Volume: 233.875
Hydrophobic surface: 341.214	Hydrophilic surface: 128.264

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.