MMsINC Database Search


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MMsINC code: MMs02989503

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

O(C(=O)NCCOC(=O)N)c1ccccc1C

InChI:

InChI=1/C11H14N2O4/c1-8-4-2-3-5-9(8)17-11(15)13-6-7-16-10(12)14/h2-5H,6-7H2,1H3,(H2,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6143 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.08811	SlogP: 1.17872	Reactive groups: 0

Topological Properties
Globularity: 0.0457754	Sterimol/B1: 2.44088	Sterimol/B2: 2.99494	Sterimol/B3: 3.23035
Sterimol/B4: 5.7534	Sterimol/L: 15.266

Surface and Volume Properties
Accessible surface: 476.576	Positive charged surface: 312.349	Negative charged surface: 164.227	Volume: 221.625
Hydrophobic surface: 303.956	Hydrophilic surface: 172.62

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.