MMsINC Database Search


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MMsINC code: MMs03337854

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O1C(CC)(C1(CC)c1ccc(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C18H20O3/c1-3-17(13-5-9-15(19)10-6-13)18(4-2,21-17)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0088 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -3.75188	SlogP: 4.6618	Reactive groups: 1

Topological Properties
Globularity: 0.151405	Sterimol/B1: 2.49535	Sterimol/B2: 3.28302	Sterimol/B3: 4.46165
Sterimol/B4: 8.33658	Sterimol/L: 15.2166

Surface and Volume Properties
Accessible surface: 517.937	Positive charged surface: 335.174	Negative charged surface: 182.763	Volume: 287.5
Hydrophobic surface: 360.881	Hydrophilic surface: 157.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.