MMsINC Database Search


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MMsINC code: MMs00839784

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O1C(c2cc(OCC)c(OCC)cc2CC1=O)c1ccccc1

InChI:

InChI=1/C19H20O4/c1-3-21-16-10-14-11-18(20)23-19(13-8-6-5-7-9-13)15(14)12-17(16)22-4-2/h5-10,12,19H,3-4,11H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0595 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.47356	SlogP: 3.76817	Reactive groups: 0

Topological Properties
Globularity: 0.11043	Sterimol/B1: 3.62991	Sterimol/B2: 4.18112	Sterimol/B3: 6.27184
Sterimol/B4: 6.74116	Sterimol/L: 14.8981

Surface and Volume Properties
Accessible surface: 567.002	Positive charged surface: 374.337	Negative charged surface: 192.665	Volume: 305.625
Hydrophobic surface: 448.155	Hydrophilic surface: 118.847

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.