MMsINC Database Search


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MMsINC code: MMs00013549

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

OC(=O)C(NC(=O)c1ccccc1)(C(C)C)CO

InChI:

InChI=1/C13H17NO4/c1-9(2)13(8-15,12(17)18)14-11(16)10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3,(H,14,16)(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7019 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.05506	SlogP: 0.8881	Reactive groups: 0

Topological Properties
Globularity: 0.162249	Sterimol/B1: 2.29496	Sterimol/B2: 2.56438	Sterimol/B3: 5.25077
Sterimol/B4: 5.34601	Sterimol/L: 12.3845

Surface and Volume Properties
Accessible surface: 456.113	Positive charged surface: 279.592	Negative charged surface: 176.521	Volume: 238.125
Hydrophobic surface: 292.21	Hydrophilic surface: 163.903

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00013550
ACROSORGANICS-ZINC02387090