MMsINC Database Search


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MMsINC code: MMs03459438

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(C(=O)C)c1c2c(cccc2)c(OC)c(C(CC)C)c1CC

InChI:

InChI=1/C19H24O3/c1-6-12(3)17-14(7-2)18(22-13(4)20)15-10-8-9-11-16(15)19(17)21-5/h8-12H,6-7H2,1-5H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.606 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -6.04848	SlogP: 4.84957	Reactive groups: 0

Topological Properties
Globularity: 0.10973	Sterimol/B1: 2.54306	Sterimol/B2: 3.03485	Sterimol/B3: 4.16427
Sterimol/B4: 9.6018	Sterimol/L: 13.2605

Surface and Volume Properties
Accessible surface: 529.957	Positive charged surface: 336.517	Negative charged surface: 185.497	Volume: 310
Hydrophobic surface: 446.031	Hydrophilic surface: 83.926

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