MMsINC Database Search


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MMsINC code: MMs03641054

Type: Neutral
Formula: C₁₉H₂₉NO₄

SMILES:

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

InChI:

InChI=1/C19H29NO4/c1-12(2)17(13(3)4)20-16(21)11-9-14-8-10-15(22-5)19(24-7)18(14)23-6/h8-13,17H,1-7H3,(H,20,21)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.723 kcal/mol

Physical Properties
Molecular Weight: 335.444 g/mol	logS: -3.64947	SlogP: 3.5224	Reactive groups: 0

Topological Properties
Globularity: 0.0788779	Sterimol/B1: 3.21356	Sterimol/B2: 4.4316	Sterimol/B3: 5.47423
Sterimol/B4: 6.13439	Sterimol/L: 17.0517

Surface and Volume Properties
Accessible surface: 635.281	Positive charged surface: 487.049	Negative charged surface: 148.232	Volume: 349.875
Hydrophobic surface: 522.224	Hydrophilic surface: 113.057

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.