MMsINC Database Search


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MMsINC code: MMs02554203

Type: Neutral
Formula: C₂₃H₂₀O₃

SMILES:

O(C(=O)Cc1ccccc1)c1ccc(cc1OC)\C=C\c1ccccc1

InChI:

InChI=1/C23H20O3/c1-25-22-16-20(13-12-18-8-4-2-5-9-18)14-15-21(22)26-23(24)17-19-10-6-3-7-11-19/h2-16H,17H2,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.822 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -6.48497	SlogP: 5.01367	Reactive groups: 0

Topological Properties
Globularity: 0.0579511	Sterimol/B1: 2.2623	Sterimol/B2: 3.47815	Sterimol/B3: 4.63277
Sterimol/B4: 8.08537	Sterimol/L: 19.541

Surface and Volume Properties
Accessible surface: 662.644	Positive charged surface: 391.161	Negative charged surface: 271.483	Volume: 352
Hydrophobic surface: 630.714	Hydrophilic surface: 31.93

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.