MMsINC Database Search


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MMsINC code: MMs03093570

Type: Neutral
Formula: C₁₁H₁₈N₂O₄

SMILES:

O(CC)C1C=C(CC(N)C1NC(=O)C)C(O)=O

InChI:

InChI=1/C11H18N2O4/c1-3-17-9-5-7(11(15)16)4-8(12)10(9)13-6(2)14/h5,8-10H,3-4,12H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7113 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -0.47369	SlogP: -0.3618	Reactive groups: 0

Topological Properties
Globularity: 0.0788949	Sterimol/B1: 2.25894	Sterimol/B2: 2.97916	Sterimol/B3: 3.22897
Sterimol/B4: 8.16509	Sterimol/L: 12.8362

Surface and Volume Properties
Accessible surface: 462.448	Positive charged surface: 320.467	Negative charged surface: 141.981	Volume: 229.75
Hydrophobic surface: 245.735	Hydrophilic surface: 216.713

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.