MMsINC Database Search


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MMsINC code: MMs00110980

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(CCC(C)C)c1ccc(cc1)C(=O)NCC(O)=O

InChI:

InChI=1/C14H19NO4/c1-10(2)7-8-19-12-5-3-11(4-6-12)14(18)15-9-13(16)17/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2114 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -3.13665	SlogP: 1.9259	Reactive groups: 0

Topological Properties
Globularity: 0.0199092	Sterimol/B1: 2.37841	Sterimol/B2: 2.64251	Sterimol/B3: 3.71884
Sterimol/B4: 6.60407	Sterimol/L: 17.68

Surface and Volume Properties
Accessible surface: 533.072	Positive charged surface: 343.34	Negative charged surface: 189.732	Volume: 259.375
Hydrophobic surface: 334.896	Hydrophilic surface: 198.176

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00110981
ASINEX-ZINC00292090