MMsINC Database Search


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MMsINC code: MMs00022539

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0107 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -3.16309	SlogP: 2.6785	Reactive groups: 0

Topological Properties
Globularity: 0.0728976	Sterimol/B1: 2.19823	Sterimol/B2: 3.21617	Sterimol/B3: 4.86901
Sterimol/B4: 6.77076	Sterimol/L: 15.1773

Surface and Volume Properties
Accessible surface: 534.166	Positive charged surface: 331.049	Negative charged surface: 203.118	Volume: 263.75
Hydrophobic surface: 354.077	Hydrophilic surface: 180.089

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00022540
ALFAAESAR-ZINC02044208