MMsINC Database Search


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MMsINC code: MMs02492456

Type: Neutral
Formula: C₁₈H₁₈O

SMILES:

O=C(\C=C(/C)\c1cc(ccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C18H18O/c1-13-6-4-8-16(10-13)15(3)12-18(19)17-9-5-7-14(2)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)=90.5188 kcal/mol

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

Topological Properties
Globularity: 0.0813486	Sterimol/B1: 2.46159	Sterimol/B2: 3.0401	Sterimol/B3: 5.51751
Sterimol/B4: 6.74204	Sterimol/L: 14.6732

Surface and Volume Properties
Accessible surface: 521.612	Positive charged surface: 308.944	Negative charged surface: 212.668	Volume: 270.75
Hydrophobic surface: 508.277	Hydrophilic surface: 13.335

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.