MMsINC Database Search


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MMsINC code: MMs02234666

Type: Neutral
Formula: C₉H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)CCN)C(CC)C

InChI:

InChI=1/C9H18N2O3/c1-3-6(2)8(9(13)14)11-7(12)4-5-10/h6,8H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7349 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -0.5782	SlogP: -0.0493	Reactive groups: 0

Topological Properties
Globularity: 0.089562	Sterimol/B1: 2.40454	Sterimol/B2: 2.61947	Sterimol/B3: 4.04187
Sterimol/B4: 5.53589	Sterimol/L: 14.1937

Surface and Volume Properties
Accessible surface: 429.638	Positive charged surface: 312.249	Negative charged surface: 117.389	Volume: 201
Hydrophobic surface: 214.444	Hydrophilic surface: 215.194

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.