MMsINC Database Search


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MMsINC code: MMs02988957

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

OC(=O)C(NC(=O)c1ccncc1)CCC(O)=O

InChI:

InChI=1/C11H12N2O5/c14-9(15)2-1-8(11(17)18)13-10(16)7-3-5-12-6-4-7/h3-6,8H,1-2H2,(H,13,16)(H,14,15)(H,17,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5155 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -0.34824	SlogP: 0.1294	Reactive groups: 0

Topological Properties
Globularity: 0.0997585	Sterimol/B1: 2.296	Sterimol/B2: 4.29967	Sterimol/B3: 5.13562
Sterimol/B4: 5.14413	Sterimol/L: 13.2509

Surface and Volume Properties
Accessible surface: 458.053	Positive charged surface: 290.924	Negative charged surface: 167.129	Volume: 219.25
Hydrophobic surface: 227.244	Hydrophilic surface: 230.809

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

MMs02988958
PUBCHEM-ZINC03068357