MMsINC Database Search


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MMsINC code: MMs02890728

Type: Neutral
Formula: C₁₀H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C10H20N2O3/c1-4-7(11)9(13)12-8(10(14)15)5-6(2)3/h6-8H,4-5,11H2,1-3H3,(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)=42.9597 kcal/mol

Physical Properties
Molecular Weight: 216.281 g/mol	logS: -1.53871	SlogP: 0.3392	Reactive groups: 0

Topological Properties
Globularity: 0.145805	Sterimol/B1: 2.60324	Sterimol/B2: 3.46951	Sterimol/B3: 4.61025
Sterimol/B4: 6.17632	Sterimol/L: 12.6073

Surface and Volume Properties
Accessible surface: 454.879	Positive charged surface: 308.69	Negative charged surface: 146.19	Volume: 221
Hydrophobic surface: 225.373	Hydrophilic surface: 229.506

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.