MMsINC Database Search


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MMsINC code: MMs03805029

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

O(C(=O)NCC(N)C(O)=O)c1ccccc1

InChI:

InChI=1/C10H12N2O4/c11-8(9(13)14)6-12-10(15)16-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,15)(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8105 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.25946	SlogP: 0.1869	Reactive groups: 0

Topological Properties
Globularity: 0.0404272	Sterimol/B1: 2.59115	Sterimol/B2: 3.21547	Sterimol/B3: 3.43181
Sterimol/B4: 4.10481	Sterimol/L: 14.5775

Surface and Volume Properties
Accessible surface: 448.159	Positive charged surface: 275.833	Negative charged surface: 172.326	Volume: 202.625
Hydrophobic surface: 245.849	Hydrophilic surface: 202.31

Pharmacophoric Properties
Hydrogen bond donors: 4	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.