MMsINC Database Search


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MMsINC code: MMs03210049

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)C)CCc1ccc(N)cc1

InChI:

InChI=1/C10H13NO2/c1-8(12)13-7-6-9-2-4-10(11)5-3-9/h2-5H,6-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2797 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.55632	SlogP: 1.37437	Reactive groups: 0

Topological Properties
Globularity: 0.0546847	Sterimol/B1: 3.302	Sterimol/B2: 3.41602	Sterimol/B3: 3.62309
Sterimol/B4: 3.62448	Sterimol/L: 14.1201

Surface and Volume Properties
Accessible surface: 411.846	Positive charged surface: 266.853	Negative charged surface: 144.993	Volume: 182.5
Hydrophobic surface: 301.116	Hydrophilic surface: 110.73

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.