MMsINC Database Search


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MMsINC code: MMs03653376

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C10H13NO2/c1-8-3-5-9(6-4-8)7-11-10(12)13-2/h3-6H,7H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.05105 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.08175	SlogP: 2.11742	Reactive groups: 0

Topological Properties
Globularity: 0.0601757	Sterimol/B1: 2.5657	Sterimol/B2: 3.61625	Sterimol/B3: 3.61995
Sterimol/B4: 3.80048	Sterimol/L: 14.1255

Surface and Volume Properties
Accessible surface: 414.868	Positive charged surface: 284.918	Negative charged surface: 129.949	Volume: 183.875
Hydrophobic surface: 339.244	Hydrophilic surface: 75.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.