MMsINC Database Search


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MMsINC code: MMs00872989

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCCCCC(O)=O

InChI:

InChI=1/C15H21NO5/c1-20-12-8-7-11(10-13(12)21-2)15(19)16-9-5-3-4-6-14(17)18/h7-8,10H,3-6,9H2,1-2H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4837 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -2.11484	SlogP: 2.0786	Reactive groups: 0

Topological Properties
Globularity: 0.0110779	Sterimol/B1: 1.969	Sterimol/B2: 2.37912	Sterimol/B3: 2.3799
Sterimol/B4: 7.56866	Sterimol/L: 19.2348

Surface and Volume Properties
Accessible surface: 585.93	Positive charged surface: 440.43	Negative charged surface: 145.5	Volume: 285.875
Hydrophobic surface: 425.789	Hydrophilic surface: 160.141

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00872990
CHEMDIV-ZINC02281458