MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02285701

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O(C)c1cc2CCC3=C(CCC(C(=O)C)(C)C3C(O)=O)c2cc1

InChI:

InChI=1/C19H22O4/c1-11(20)19(2)9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)18(21)22/h5,7,10,17H,4,6,8-9H2,1-3H3,(H,21,22)/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9803 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -3.22177	SlogP: 3.48487	Reactive groups: 0

Topological Properties
Globularity: 0.0910759	Sterimol/B1: 2.30853	Sterimol/B2: 2.56245	Sterimol/B3: 5.38758
Sterimol/B4: 6.77945	Sterimol/L: 15.1962

Surface and Volume Properties
Accessible surface: 517.879	Positive charged surface: 358.603	Negative charged surface: 159.276	Volume: 302.75
Hydrophobic surface: 411.161	Hydrophilic surface: 106.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02285702
NCID-ZINC01644684