MMsINC Database Search


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MMsINC code: MMs03378800

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

OC1CCC2C3C(CCC12C)c1c(CC3)c(O)c(O)c(c1)C

InChI:

InChI=1/C19H26O3/c1-10-9-14-11-7-8-19(2)15(5-6-16(19)20)12(11)3-4-13(14)18(22)17(10)21/h9,11-12,15-16,20-22H,3-8H2,1-2H3/t11-,12+,15-,16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.764 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -3.70346	SlogP: 3.62319	Reactive groups: 0

Topological Properties
Globularity: 0.0818766	Sterimol/B1: 2.38346	Sterimol/B2: 3.25825	Sterimol/B3: 3.5586
Sterimol/B4: 6.84672	Sterimol/L: 14.4781

Surface and Volume Properties
Accessible surface: 516.923	Positive charged surface: 385.324	Negative charged surface: 131.599	Volume: 301.25
Hydrophobic surface: 380.567	Hydrophilic surface: 136.356

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.