MMsINC Database Search


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MMsINC code: MMs00112847

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1C(=C\C(=C/c2ccc(OCC)cc2)\C1=O)c1ccc(cc1C)C

InChI:

InChI=1/C21H20O3/c1-4-23-18-8-6-16(7-9-18)12-17-13-20(24-21(17)22)19-10-5-14(2)11-15(19)3/h5-13H,4H2,1-3H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.704 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -6.41577	SlogP: 4.68344	Reactive groups: 0

Topological Properties
Globularity: 0.0520248	Sterimol/B1: 2.73151	Sterimol/B2: 3.66187	Sterimol/B3: 4.04982
Sterimol/B4: 8.74159	Sterimol/L: 18.0698

Surface and Volume Properties
Accessible surface: 611.154	Positive charged surface: 367.232	Negative charged surface: 243.922	Volume: 324.125
Hydrophobic surface: 519.388	Hydrophilic surface: 91.766

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.