MMsINC Database Search


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MMsINC code: MMs02219691

Type: Neutral
Formula: C₁₇H₁₆O

SMILES:

O=C(C)c1ccc(cc1)C1CC1c1ccccc1

InChI:

InChI=1/C17H16O/c1-12(18)13-7-9-15(10-8-13)17-11-16(17)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6405 kcal/mol

Physical Properties
Molecular Weight: 236.314 g/mol	logS: -4.60163	SlogP: 4.1603	Reactive groups: 0

Topological Properties
Globularity: 0.0673975	Sterimol/B1: 2.60512	Sterimol/B2: 3.78179	Sterimol/B3: 3.91721
Sterimol/B4: 4.05354	Sterimol/L: 16.3775

Surface and Volume Properties
Accessible surface: 486.346	Positive charged surface: 258.094	Negative charged surface: 228.252	Volume: 252.375
Hydrophobic surface: 427.069	Hydrophilic surface: 59.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.