MMsINC Database Search


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MMsINC code: MMs02231906

Type: Neutral
Formula: C₁₀H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)C1NCCC1)C(C)C

InChI:

InChI=1/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-4-3-5-11-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5654 kcal/mol

Physical Properties
Molecular Weight: 214.265 g/mol	logS: -0.80902	SlogP: -0.0362	Reactive groups: 0

Topological Properties
Globularity: 0.111443	Sterimol/B1: 2.41225	Sterimol/B2: 3.33998	Sterimol/B3: 4.18472
Sterimol/B4: 4.67965	Sterimol/L: 12.4057

Surface and Volume Properties
Accessible surface: 426.615	Positive charged surface: 308.134	Negative charged surface: 118.481	Volume: 210.625
Hydrophobic surface: 248.95	Hydrophilic surface: 177.665

Pharmacophoric Properties
Hydrogen bond donors: 4	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.