MMsINC Database Search


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MMsINC code: MMs02240196

Type: Neutral
Formula: C₁₅H₁₉NO₆

SMILES:

O(C(=O)CCC(NC(OCc1ccccc1)=O)C(O)=O)CC

InChI:

InChI=1/C15H19NO6/c1-2-21-13(17)9-8-12(14(18)19)16-15(20)22-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,16,20)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.674 kcal/mol

Physical Properties
Molecular Weight: 309.318 g/mol	logS: -2.42274	SlogP: 1.9757	Reactive groups: 1

Topological Properties
Globularity: 0.0431471	Sterimol/B1: 2.20386	Sterimol/B2: 3.32271	Sterimol/B3: 3.42984
Sterimol/B4: 9.97681	Sterimol/L: 16.9635

Surface and Volume Properties
Accessible surface: 602.527	Positive charged surface: 378.533	Negative charged surface: 223.994	Volume: 289.75
Hydrophobic surface: 397.327	Hydrophilic surface: 205.2

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02240197
NCID-ZINC01583330