MMsINC Database Search


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MMsINC code: MMs00747065

Type: Neutral
Formula: C₁₉H₂₇NO₆

SMILES:

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

InChI:

InChI=1/C19H27NO6/c1-12(2)9-14(19(22)26-6)20-17(21)8-7-13-10-15(23-3)18(25-5)16(11-13)24-4/h7-8,10-12,14H,9H2,1-6H3,(H,20,21)/b8-7+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.798 kcal/mol

Physical Properties
Molecular Weight: 365.426 g/mol	logS: -4.15556	SlogP: 2.4295	Reactive groups: 0

Topological Properties
Globularity: 0.108164	Sterimol/B1: 2.91365	Sterimol/B2: 3.71427	Sterimol/B3: 5.87667
Sterimol/B4: 8.00551	Sterimol/L: 17.4197

Surface and Volume Properties
Accessible surface: 690.831	Positive charged surface: 531.297	Negative charged surface: 159.534	Volume: 360.125
Hydrophobic surface: 560.681	Hydrophilic surface: 130.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.