MMsINC Database Search


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MMsINC code: MMs02794118

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C(=O)COc1ccccc1CC=C)c1ccccc1OCC

InChI:

InChI=1/C19H20O4/c1-3-9-15-10-5-6-11-16(15)22-14-19(20)23-18-13-8-7-12-17(18)21-4-2/h3,5-8,10-13H,1,4,9,14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8738 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.11151	SlogP: 3.79817	Reactive groups: 0

Topological Properties
Globularity: 0.140937	Sterimol/B1: 2.08797	Sterimol/B2: 2.74875	Sterimol/B3: 5.79655
Sterimol/B4: 8.40509	Sterimol/L: 15.5109

Surface and Volume Properties
Accessible surface: 614.635	Positive charged surface: 383.245	Negative charged surface: 231.39	Volume: 314.125
Hydrophobic surface: 511.36	Hydrophilic surface: 103.275

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.