MMsINC Database Search


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MMsINC code: MMs02175799

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(=O)C(C(O)(c1ccccc1)c1ccccc1)C)CC

InChI:

InChI=1/C18H20O3/c1-3-21-17(19)14(2)18(20,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,20H,3H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0838 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -3.74287	SlogP: 3.4332	Reactive groups: 0

Topological Properties
Globularity: 0.172206	Sterimol/B1: 3.30677	Sterimol/B2: 3.68231	Sterimol/B3: 4.04922
Sterimol/B4: 7.6506	Sterimol/L: 14.6734

Surface and Volume Properties
Accessible surface: 532.443	Positive charged surface: 325.493	Negative charged surface: 206.95	Volume: 290.625
Hydrophobic surface: 454.006	Hydrophilic surface: 78.437

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.