MMsINC Database Search


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MMsINC code: MMs02675203

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(C)c1cccc(OC)c1C(O)(C(C)C)c1ccccc1

InChI:

InChI=1/C18H22O3/c1-13(2)18(19,14-9-6-5-7-10-14)17-15(20-3)11-8-12-16(17)21-4/h5-13,19H,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.401 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -3.75531	SlogP: 3.9072	Reactive groups: 0

Topological Properties
Globularity: 0.322113	Sterimol/B1: 2.4464	Sterimol/B2: 3.26575	Sterimol/B3: 6.57106
Sterimol/B4: 6.95755	Sterimol/L: 12.6598

Surface and Volume Properties
Accessible surface: 499.191	Positive charged surface: 359.959	Negative charged surface: 139.232	Volume: 295.125
Hydrophobic surface: 447.922	Hydrophilic surface: 51.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.