MMsINC Database Search


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MMsINC code: MMs02676425

Type: Neutral
Formula: C₁₃H₁₇NO₅

SMILES:

O(C)c1cc(ccc1OC)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C13H17NO5/c1-8(15)14-10(13(16)17)6-9-4-5-11(18-2)12(7-9)19-3/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3768 kcal/mol

Physical Properties
Molecular Weight: 267.281 g/mol	logS: -1.69644	SlogP: 0.83557	Reactive groups: 0

Topological Properties
Globularity: 0.147273	Sterimol/B1: 1.969	Sterimol/B2: 2.58997	Sterimol/B3: 4.91487
Sterimol/B4: 7.9128	Sterimol/L: 13.036

Surface and Volume Properties
Accessible surface: 500.907	Positive charged surface: 356.151	Negative charged surface: 144.756	Volume: 251.75
Hydrophobic surface: 358.718	Hydrophilic surface: 142.189

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02676426
PUBCHEM-ZINC00403215