MMsINC Database Search


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MMsINC code: MMs03369511

Type: Neutral
Formula: C₁₈H₁₈O

SMILES:

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

InChI:

InChI=1/C18H18O/c1-15(18(19)17-13-6-3-7-14-17)9-8-12-16-10-4-2-5-11-16/h2-8,10-15H,9H2,1H3/b12-8+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5135 kcal/mol

Physical Properties
Molecular Weight: 250.341 g/mol	logS: -4.55602	SlogP: 4.6089	Reactive groups: 0

Topological Properties
Globularity: 0.0867092	Sterimol/B1: 2.22137	Sterimol/B2: 4.1818	Sterimol/B3: 4.2277
Sterimol/B4: 5.75371	Sterimol/L: 16.8332

Surface and Volume Properties
Accessible surface: 514.499	Positive charged surface: 282.045	Negative charged surface: 232.454	Volume: 272.5
Hydrophobic surface: 460.16	Hydrophilic surface: 54.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.