MMsINC Database Search


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MMsINC code: MMs02672003

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(=O)c1c(cc(cc1C)C)C)CC(O)c1ccccc1

InChI:

InChI=1/C18H20O3/c1-12-9-13(2)17(14(3)10-12)18(20)21-11-16(19)15-7-5-4-6-8-15/h4-10,16,19H,11H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7196 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.75373	SlogP: 3.59776	Reactive groups: 0

Topological Properties
Globularity: 0.0355941	Sterimol/B1: 2.90344	Sterimol/B2: 4.30892	Sterimol/B3: 4.68448
Sterimol/B4: 4.82864	Sterimol/L: 17.3856

Surface and Volume Properties
Accessible surface: 556.94	Positive charged surface: 319.935	Negative charged surface: 237.005	Volume: 290.5
Hydrophobic surface: 491.354	Hydrophilic surface: 65.586

Pharmacophoric Properties
Hydrogen bond donors: 1	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.