MMsINC Database Search


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MMsINC code: MMs02110519

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O(C(=O)\C=C\c1ccccc1)c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C20H20O4/c1-2-3-15-23-20(22)17-10-12-18(13-11-17)24-19(21)14-9-16-7-5-4-6-8-16/h4-14H,2-3,15H2,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8491 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -5.43069	SlogP: 4.2623	Reactive groups: 0

Topological Properties
Globularity: 0.0253223	Sterimol/B1: 2.10394	Sterimol/B2: 3.37683	Sterimol/B3: 3.90433
Sterimol/B4: 5.66891	Sterimol/L: 23.3103

Surface and Volume Properties
Accessible surface: 647.387	Positive charged surface: 382.635	Negative charged surface: 264.752	Volume: 325.25
Hydrophobic surface: 546.479	Hydrophilic surface: 100.908

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.