MMsINC Database Search


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MMsINC code: MMs02672639

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

OC(\C=C\c1ccccc1)C(O)\C=C\c1ccccc1

InChI:

InChI=1/C18H18O2/c19-17(13-11-15-7-3-1-4-8-15)18(20)14-12-16-9-5-2-6-10-16/h1-14,17-20H/b13-11+,14-12+/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4721 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -3.7329	SlogP: 3.135	Reactive groups: 0

Topological Properties
Globularity: 0.036267	Sterimol/B1: 2.82095	Sterimol/B2: 3.41325	Sterimol/B3: 3.48645
Sterimol/B4: 4.47788	Sterimol/L: 18.6571

Surface and Volume Properties
Accessible surface: 552.047	Positive charged surface: 298.987	Negative charged surface: 253.061	Volume: 281.125
Hydrophobic surface: 461.594	Hydrophilic surface: 90.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.