MMsINC Database Search


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MMsINC code: MMs02676320

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

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

InChI:

InChI=1/C17H18O2/c1-13(19-14(2)18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-13,17H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5447 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -3.80511	SlogP: 3.7701	Reactive groups: 0

Topological Properties
Globularity: 0.235317	Sterimol/B1: 2.29195	Sterimol/B2: 3.47781	Sterimol/B3: 4.42673
Sterimol/B4: 8.65029	Sterimol/L: 13.1611

Surface and Volume Properties
Accessible surface: 504.697	Positive charged surface: 292.243	Negative charged surface: 212.454	Volume: 266.625
Hydrophobic surface: 452.94	Hydrophilic surface: 51.757

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.