MMsINC Database Search


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MMsINC code: MMs03022301

Type: Neutral
Formula: C₁₂H₂₅NO₃

SMILES:

O(CC(CCC)(CO)C)C(=O)NC(CC)C

InChI:

InChI=1/C12H25NO3/c1-5-7-12(4,8-14)9-16-11(15)13-10(3)6-2/h10,14H,5-9H2,1-4H3,(H,13,15)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1168 kcal/mol

Physical Properties
Molecular Weight: 231.336 g/mol	logS: -2.12933	SlogP: 2.3098	Reactive groups: 0

Topological Properties
Globularity: 0.0653536	Sterimol/B1: 2.64204	Sterimol/B2: 3.81066	Sterimol/B3: 4.19397
Sterimol/B4: 4.73209	Sterimol/L: 15.7213

Surface and Volume Properties
Accessible surface: 509.445	Positive charged surface: 383.723	Negative charged surface: 125.722	Volume: 250.75
Hydrophobic surface: 341.014	Hydrophilic surface: 168.431

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.