MMsINC Database Search


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MMsINC code: MMs03431180

Type: Neutral
Formula: C₁₀H₁₂N₂O₅

SMILES:

Oc1cc(ccc1O)CC(NC(=O)N)C(O)=O

InChI:

InChI=1/C10H12N2O5/c11-10(17)12-6(9(15)16)3-5-1-2-7(13)8(14)4-5/h1-2,4,6,13-14H,3H2,(H,15,16)(H3,11,12,17)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1474 kcal/mol

Physical Properties
Molecular Weight: 240.215 g/mol	logS: -0.81163	SlogP: -0.23823	Reactive groups: 0

Topological Properties
Globularity: 0.132849	Sterimol/B1: 2.21514	Sterimol/B2: 4.22938	Sterimol/B3: 4.84992
Sterimol/B4: 5.08234	Sterimol/L: 12.1084

Surface and Volume Properties
Accessible surface: 436.709	Positive charged surface: 268.813	Negative charged surface: 167.895	Volume: 205.25
Hydrophobic surface: 142.119	Hydrophilic surface: 294.59

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs03431181
PUBCHEM-ZINC05889902