MMsINC Database Search


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MMsINC code: MMs02308520

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)CCC(OC)=O

InChI:

InChI=1/C18H20O4/c1-20-16-10-8-14(9-11-18(19)21-2)12-17(16)22-13-15-6-4-3-5-7-15/h3-8,10,12H,9,11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4662 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.57866	SlogP: 3.64617	Reactive groups: 1

Topological Properties
Globularity: 0.0639015	Sterimol/B1: 1.969	Sterimol/B2: 3.1615	Sterimol/B3: 4.22548
Sterimol/B4: 9.43459	Sterimol/L: 17.2829

Surface and Volume Properties
Accessible surface: 604.654	Positive charged surface: 419.964	Negative charged surface: 184.69	Volume: 301
Hydrophobic surface: 543.337	Hydrophilic surface: 61.317

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

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.