MMsINC Database Search


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MMsINC code: MMs02361317

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C(=O)c1cc(ccc1)C(OCCCC)=O)Cc1ccccc1

InChI:

InChI=1/C19H20O4/c1-2-3-12-22-18(20)16-10-7-11-17(13-16)19(21)23-14-15-8-5-4-6-9-15/h4-11,13H,2-3,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4863 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.96044	SlogP: 4.2669	Reactive groups: 0

Topological Properties
Globularity: 0.0226999	Sterimol/B1: 3.61781	Sterimol/B2: 3.6185	Sterimol/B3: 3.81331
Sterimol/B4: 4.69857	Sterimol/L: 21.7242

Surface and Volume Properties
Accessible surface: 626.497	Positive charged surface: 390.929	Negative charged surface: 235.568	Volume: 313.25
Hydrophobic surface: 523.133	Hydrophilic surface: 103.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.