MMsINC Database Search


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MMsINC code: MMs02823304

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(=O)C(CCN)c1ccccc1

InChI:

InChI=1/C10H13NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0836 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.18344	SlogP: 1.2036	Reactive groups: 0

Topological Properties
Globularity: 0.184912	Sterimol/B1: 3.13065	Sterimol/B2: 3.54797	Sterimol/B3: 4.07533
Sterimol/B4: 4.77133	Sterimol/L: 12.0751

Surface and Volume Properties
Accessible surface: 388.364	Positive charged surface: 255.976	Negative charged surface: 132.388	Volume: 178.375
Hydrophobic surface: 243.216	Hydrophilic surface: 145.148

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.