MMsINC Database Search


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MMsINC code: MMs00482577

Type: Neutral
Formula: C₁₀H₁₉NO₂

SMILES:

OC(=O)C(NC)CC1CCCCC1

InChI:

InChI=1/C10H19NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4051 kcal/mol

Physical Properties
Molecular Weight: 185.267 g/mol	logS: -2.35636	SlogP: 1.6294	Reactive groups: 0

Topological Properties
Globularity: 0.171179	Sterimol/B1: 2.18719	Sterimol/B2: 2.91123	Sterimol/B3: 3.83341
Sterimol/B4: 5.80179	Sterimol/L: 11.5831

Surface and Volume Properties
Accessible surface: 400.734	Positive charged surface: 318.296	Negative charged surface: 82.4378	Volume: 195
Hydrophobic surface: 298.853	Hydrophilic surface: 101.881

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.