MMsINC Database Search


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MMsINC code: MMs00658094

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O=C1c2c([nH]c(C(OC(C)C)=O)c2C)CC(C)C1C(OC)=O

InChI:

InChI=1/C16H21NO5/c1-7(2)22-16(20)13-9(4)12-10(17-13)6-8(3)11(14(12)18)15(19)21-5/h7-8,11,17H,6H2,1-5H3/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.872 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.70098	SlogP: 2.05239	Reactive groups: 0

Topological Properties
Globularity: 0.0376081	Sterimol/B1: 1.969	Sterimol/B2: 3.32443	Sterimol/B3: 3.3913
Sterimol/B4: 7.60622	Sterimol/L: 17.3339

Surface and Volume Properties
Accessible surface: 568.502	Positive charged surface: 397.392	Negative charged surface: 171.11	Volume: 294.25
Hydrophobic surface: 390.413	Hydrophilic surface: 178.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.