MMsINC Database Search


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MMsINC code: MMs02710129

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C\C(=O)NC(CC)C

InChI:

InChI=1/C16H23NO4/c1-6-11(2)17-14(18)10-8-12-7-9-13(19-3)16(21-5)15(12)20-4/h7-11H,6H2,1-5H3,(H,17,18)/b10-8+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9765 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.04416	SlogP: 2.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0655262	Sterimol/B1: 2.06409	Sterimol/B2: 3.92994	Sterimol/B3: 5.53641
Sterimol/B4: 6.47282	Sterimol/L: 16.1143

Surface and Volume Properties
Accessible surface: 577.211	Positive charged surface: 445.837	Negative charged surface: 131.374	Volume: 301.5
Hydrophobic surface: 479.777	Hydrophilic surface: 97.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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.