MMsINC Database Search


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MMsINC code: MMs02492457

Type: Neutral
Formula: C₁₈H₁₈O

SMILES:

O=C(\C=C(\C)/c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H18O/c1-13-4-8-16(9-5-13)15(3)12-18(19)17-10-6-14(2)7-11-17/h4-12H,1-3H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8687 kcal/mol

Physical Properties
Molecular Weight: 250.341 g/mol	logS: -5.24175	SlogP: 4.58964	Reactive groups: 1

Topological Properties
Globularity: 0.0347608	Sterimol/B1: 2.496	Sterimol/B2: 3.07936	Sterimol/B3: 3.54098
Sterimol/B4: 6.34132	Sterimol/L: 16.9269

Surface and Volume Properties
Accessible surface: 522.238	Positive charged surface: 304.848	Negative charged surface: 217.39	Volume: 271.75
Hydrophobic surface: 499.098	Hydrophilic surface: 23.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.