MMsINC Database Search


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MMsINC code: MMs02616463

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(=O)CC(N)Cc1ccccc1

InChI:

InChI=1/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/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)=29.4202 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -0.98903	SlogP: 1.03107	Reactive groups: 0

Topological Properties
Globularity: 0.0983602	Sterimol/B1: 2.97411	Sterimol/B2: 3.60214	Sterimol/B3: 3.65764
Sterimol/B4: 3.80373	Sterimol/L: 13.0826

Surface and Volume Properties
Accessible surface: 387.11	Positive charged surface: 238.392	Negative charged surface: 148.718	Volume: 180.375
Hydrophobic surface: 254.206	Hydrophilic surface: 132.904

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.