MMsINC Database Search


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MMsINC code: MMs02356822

Type: Neutral
Formula: C₁₀H₁₈N₂O₄

SMILES:

O(CC)C(=O)NC1CCC1NC(OCC)=O

InChI:

InChI=1/C10H18N2O4/c1-3-15-9(13)11-7-5-6-8(7)12-10(14)16-4-2/h7-8H,3-6H2,1-2H3,(H,11,13)(H,12,14)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.66708 kcal/mol

Physical Properties
Molecular Weight: 230.264 g/mol	logS: -1.29612	SlogP: 1.0096	Reactive groups: 0

Topological Properties
Globularity: 0.0494533	Sterimol/B1: 2.22203	Sterimol/B2: 2.81533	Sterimol/B3: 3.77719
Sterimol/B4: 5.40445	Sterimol/L: 17.3889

Surface and Volume Properties
Accessible surface: 497.313	Positive charged surface: 276.041	Negative charged surface: 106.765	Volume: 221.75
Hydrophobic surface: 328.226	Hydrophilic surface: 169.087

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.