MMsINC Database Search


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MMsINC code: MMs02801729

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O1C(C(OC1(C)C)C(O)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22O3/c1-18(2)21-16(14-10-6-4-7-11-14)17(22-18)19(3,20)15-12-8-5-9-13-15/h4-13,16-17,20H,1-3H3/t16-,17+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.538 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -4.39551	SlogP: 4.1939	Reactive groups: 0

Topological Properties
Globularity: 0.225619	Sterimol/B1: 2.06886	Sterimol/B2: 3.94272	Sterimol/B3: 4.02493
Sterimol/B4: 8.87428	Sterimol/L: 13.5795

Surface and Volume Properties
Accessible surface: 531.998	Positive charged surface: 308.287	Negative charged surface: 223.711	Volume: 303.5
Hydrophobic surface: 453.619	Hydrophilic surface: 78.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.