MMsINC Database Search


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MMsINC code: MMs02517444

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

OC1C(CO)C(NCc2ccccc2)C(O)C1O

InChI:

InChI=1/C13H19NO4/c15-7-9-10(12(17)13(18)11(9)16)14-6-8-4-2-1-3-5-8/h1-5,9-18H,6-7H2/t9-,10+,11-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7274 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -0.54039	SlogP: -0.884	Reactive groups: 0

Topological Properties
Globularity: 0.149521	Sterimol/B1: 3.24984	Sterimol/B2: 4.2061	Sterimol/B3: 4.35462
Sterimol/B4: 5.56784	Sterimol/L: 12.9008

Surface and Volume Properties
Accessible surface: 479.641	Positive charged surface: 334.839	Negative charged surface: 144.802	Volume: 243.125
Hydrophobic surface: 303.627	Hydrophilic surface: 176.014

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02517445
NCID-ZINC06018224