MMsINC Database Search


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MMsINC code: MMs00287156

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(CCCC)c1ccc(cc1)C(CC(=O)NC)C(O)=O

InChI:

InChI=1/C15H21NO4/c1-3-4-9-20-12-7-5-11(6-8-12)13(15(18)19)10-14(17)16-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.092 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.43938	SlogP: 2.1698	Reactive groups: 0

Topological Properties
Globularity: 0.050273	Sterimol/B1: 3.05055	Sterimol/B2: 3.37586	Sterimol/B3: 4.1579
Sterimol/B4: 4.88434	Sterimol/L: 18.408

Surface and Volume Properties
Accessible surface: 555.652	Positive charged surface: 413.066	Negative charged surface: 142.586	Volume: 277.375
Hydrophobic surface: 406.2	Hydrophilic surface: 149.452

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00287157
ASINEX-ZINC03155514