MMsINC Database Search


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MMsINC code: MMs02600005

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(CCCC(OC(C(=O)c1ccccc1)C)=O)c1ccccc1

InChI:

InChI=1/C19H20O4/c1-15(19(21)16-9-4-2-5-10-16)23-18(20)13-8-14-22-17-11-6-3-7-12-17/h2-7,9-12,15H,8,13-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9118 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.35358	SlogP: 3.6602	Reactive groups: 1

Topological Properties
Globularity: 0.0330325	Sterimol/B1: 2.13054	Sterimol/B2: 3.57461	Sterimol/B3: 4.31706
Sterimol/B4: 5.37287	Sterimol/L: 20.8215

Surface and Volume Properties
Accessible surface: 615.233	Positive charged surface: 358.54	Negative charged surface: 256.692	Volume: 315.125
Hydrophobic surface: 525.721	Hydrophilic surface: 89.512

Pharmacophoric Properties
Hydrogen bond donors: 0	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.