MMsINC Database Search


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MMsINC code: MMs02850816

Type: Neutral
Formula: C₇H₁₆N₂O₂

SMILES:

OC(=O)C(NCCN(C)C)C

InChI:

InChI=1/C7H16N2O2/c1-6(7(10)11)8-4-5-9(2)3/h6,8H,4-5H2,1-3H3,(H,10,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3325 kcal/mol

Physical Properties
Molecular Weight: 160.217 g/mol	logS: 0.42158	SlogP: -0.3893	Reactive groups: 0

Topological Properties
Globularity: 0.0622306	Sterimol/B1: 2.16336	Sterimol/B2: 2.55321	Sterimol/B3: 3.3248
Sterimol/B4: 5.07112	Sterimol/L: 12.8219

Surface and Volume Properties
Accessible surface: 386.651	Positive charged surface: 312.35	Negative charged surface: 74.3004	Volume: 168.375
Hydrophobic surface: 254.553	Hydrophilic surface: 132.098

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.