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MMsINC code: MMs02411583

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O=C(C(Cc1ccccc1)C=O)CCc1ccccc1

InChI:

InChI=1/C18H18O2/c19-14-17(13-16-9-5-2-6-10-16)18(20)12-11-15-7-3-1-4-8-15/h1-10,14,17H,11-13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3414 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -3.25158	SlogP: 3.24604	Reactive groups: 1

Topological Properties
Globularity: 0.0569144	Sterimol/B1: 2.65471	Sterimol/B2: 3.66411	Sterimol/B3: 4.61729
Sterimol/B4: 4.66357	Sterimol/L: 17.0027

Surface and Volume Properties
Accessible surface: 536.291	Positive charged surface: 300.236	Negative charged surface: 236.056	Volume: 280.125
Hydrophobic surface: 470.399	Hydrophilic surface: 65.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02411584 NCID-ZINC04878329	MMs02411586 NCID-ZINC04878329	MMs02411585 NCID-ZINC04878329
MMs02411587 NCID-ZINC04878329