MMsINC Database Search


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MMsINC code: MMs03506168

Type: Neutral
Formula: C₁₀H₁₉NO₃

SMILES:

OC(=O)C(CCCCC(=O)C(N)C)C

InChI:

InChI=1/C10H19NO3/c1-7(10(13)14)5-3-4-6-9(12)8(2)11/h7-8H,3-6,11H2,1-2H3,(H,13,14)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3342 kcal/mol

Physical Properties
Molecular Weight: 201.266 g/mol	logS: -0.82067	SlogP: 1.1838	Reactive groups: 1

Topological Properties
Globularity: 0.0423649	Sterimol/B1: 2.05458	Sterimol/B2: 2.68481	Sterimol/B3: 3.3324
Sterimol/B4: 4.96112	Sterimol/L: 15.3368

Surface and Volume Properties
Accessible surface: 447.309	Positive charged surface: 314.006	Negative charged surface: 133.303	Volume: 208.625
Hydrophobic surface: 229.901	Hydrophilic surface: 217.408

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.