MMsINC Database Search


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MMsINC code: MMs01067465

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O1C(C(CC1=O)C(=O)NC(C)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H21NO5/c1-9(2)17-16(19)11-8-14(18)22-15(11)10-5-6-12(20-3)13(7-10)21-4/h5-7,9,11,15H,8H2,1-4H3,(H,17,19)/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3902 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.4816	SlogP: 1.9281	Reactive groups: 0

Topological Properties
Globularity: 0.0788382	Sterimol/B1: 2.82097	Sterimol/B2: 4.48159	Sterimol/B3: 6.00771
Sterimol/B4: 6.06661	Sterimol/L: 16.2749

Surface and Volume Properties
Accessible surface: 558.011	Positive charged surface: 396.337	Negative charged surface: 161.674	Volume: 295
Hydrophobic surface: 405.242	Hydrophilic surface: 152.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.