MMsINC Database Search


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MMsINC code: MMs03098752

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C11H15NO2/c1-8(7-10(12)11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.731 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.8241	SlogP: 1.5921	Reactive groups: 0

Topological Properties
Globularity: 0.164475	Sterimol/B1: 2.12136	Sterimol/B2: 3.60766	Sterimol/B3: 4.02718
Sterimol/B4: 5.5339	Sterimol/L: 12.1376

Surface and Volume Properties
Accessible surface: 414.79	Positive charged surface: 253.28	Negative charged surface: 161.51	Volume: 197.625
Hydrophobic surface: 252.251	Hydrophilic surface: 162.539

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