MMsINC Database Search


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MMsINC code: MMs02240631

Type: Neutral
Formula: C₁₉H₃₀O₃

SMILES:

O(CC(OC(=O)C(CC)CC)C)c1ccccc1C(CC)C

InChI:

InChI=1/C19H30O3/c1-6-14(4)17-11-9-10-12-18(17)21-13-15(5)22-19(20)16(7-2)8-3/h9-12,14-16H,6-8,13H2,1-5H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5585 kcal/mol

Physical Properties
Molecular Weight: 306.446 g/mol	logS: -5.31811	SlogP: 4.9468	Reactive groups: 0

Topological Properties
Globularity: 0.189923	Sterimol/B1: 2.06303	Sterimol/B2: 3.84445	Sterimol/B3: 6.37902
Sterimol/B4: 8.72294	Sterimol/L: 15.2967

Surface and Volume Properties
Accessible surface: 624.777	Positive charged surface: 429.616	Negative charged surface: 195.161	Volume: 338
Hydrophobic surface: 499.565	Hydrophilic surface: 125.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.