MMsINC Database Search


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MMsINC code: MMs01635702

Type: Neutral
Formula: C₁₆H₂₅NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(=O)NC(CC)CC

InChI:

InChI=1/C16H25NO4/c1-6-12(7-2)17-15(18)10-11-8-13(19-3)16(21-5)14(9-11)20-4/h8-9,12H,6-7,10H2,1-5H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5114 kcal/mol

Physical Properties
Molecular Weight: 295.379 g/mol	logS: -2.80158	SlogP: 2.55967	Reactive groups: 0

Topological Properties
Globularity: 0.0653853	Sterimol/B1: 3.3247	Sterimol/B2: 3.89824	Sterimol/B3: 3.89837
Sterimol/B4: 7.87884	Sterimol/L: 15.6

Surface and Volume Properties
Accessible surface: 576.162	Positive charged surface: 482.828	Negative charged surface: 93.3333	Volume: 303.625
Hydrophobic surface: 494.182	Hydrophilic surface: 81.98

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

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Ions/Tautomers related molecules: no related molecules available.