MMsINC Database Search


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MMsINC code: MMs00594806

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O1c2c(C3CC1(NC(=O)C3C(OCC)=O)C)cc(OC)cc2

InChI:

InChI=1/C16H19NO5/c1-4-21-15(19)13-11-8-16(2,17-14(13)18)22-12-6-5-9(20-3)7-10(11)12/h5-7,11,13H,4,8H2,1-3H3,(H,17,18)/t11-,13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3073 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.94228	SlogP: 1.5866	Reactive groups: 0

Topological Properties
Globularity: 0.0858748	Sterimol/B1: 2.76884	Sterimol/B2: 3.3829	Sterimol/B3: 4.22633
Sterimol/B4: 7.82277	Sterimol/L: 15.5534

Surface and Volume Properties
Accessible surface: 536.037	Positive charged surface: 377.863	Negative charged surface: 158.175	Volume: 278.875
Hydrophobic surface: 395.126	Hydrophilic surface: 140.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.