MMsINC Database Search


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MMsINC code: MMs03509181

Type: Neutral
Formula: C₁₀H₂₁NO₂

SMILES:

O(CC)C(=O)NC(CCCCC)C

InChI:

InChI=1/C10H21NO2/c1-4-6-7-8-9(3)11-10(12)13-5-2/h9H,4-8H2,1-3H3,(H,11,12)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.5408 kcal/mol

Physical Properties
Molecular Weight: 187.283 g/mol	logS: -2.56899	SlogP: 2.7013	Reactive groups: 0

Topological Properties
Globularity: 0.0530222	Sterimol/B1: 2.76006	Sterimol/B2: 2.80798	Sterimol/B3: 3.1544
Sterimol/B4: 6.91871	Sterimol/L: 14.6703

Surface and Volume Properties
Accessible surface: 466.786	Positive charged surface: 358.491	Negative charged surface: 108.295	Volume: 211.75
Hydrophobic surface: 346.42	Hydrophilic surface: 120.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.