MMsINC Database Search


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MMsINC code: MMs03953665

Type: Neutral
Formula: C₂₅H₂₀O₃

SMILES:

O1C(=C\C(=C\c2ccc(OCC)cc2)\C1=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H20O3/c1-2-27-23-14-8-18(9-15-23)16-22-17-24(28-25(22)26)21-12-10-20(11-13-21)19-6-4-3-5-7-19/h3-17H,2H2,1H3/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.824 kcal/mol

Physical Properties
Molecular Weight: 368.432 g/mol	logS: -7.89431	SlogP: 5.7336	Reactive groups: 0

Topological Properties
Globularity: 0.00846986	Sterimol/B1: 2.45759	Sterimol/B2: 2.70634	Sterimol/B3: 3.04636
Sterimol/B4: 6.2911	Sterimol/L: 23.2181

Surface and Volume Properties
Accessible surface: 675.096	Positive charged surface: 372.973	Negative charged surface: 290.219	Volume: 368
Hydrophobic surface: 598.959	Hydrophilic surface: 76.137

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.