MMsINC Database Search


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MMsINC code: MMs01569897

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(C)c1cc(C(OC(C(=O)NC2CCCC2)C)=O)c(O)cc1

InChI:

InChI=1/C16H21NO5/c1-10(15(19)17-11-5-3-4-6-11)22-16(20)13-9-12(21-2)7-8-14(13)18/h7-11,18H,3-6H2,1-2H3,(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6974 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.91074	SlogP: 2.0049	Reactive groups: 0

Topological Properties
Globularity: 0.0652521	Sterimol/B1: 2.29303	Sterimol/B2: 2.93771	Sterimol/B3: 5.80089
Sterimol/B4: 6.80456	Sterimol/L: 17.0042

Surface and Volume Properties
Accessible surface: 576.832	Positive charged surface: 408.08	Negative charged surface: 168.752	Volume: 295.75
Hydrophobic surface: 444.722	Hydrophilic surface: 132.11

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.