MMsINC Database Search


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MMsINC code: MMs02348601

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=C(CC)c1cccc(-c2ccccc2)c1CC

InChI:

InChI=1/C17H18O/c1-3-14-15(13-9-6-5-7-10-13)11-8-12-16(14)17(18)4-2/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2141 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -5.31444	SlogP: 4.50867	Reactive groups: 0

Topological Properties
Globularity: 0.0857438	Sterimol/B1: 2.10106	Sterimol/B2: 2.54704	Sterimol/B3: 4.7926
Sterimol/B4: 7.34622	Sterimol/L: 14.8934

Surface and Volume Properties
Accessible surface: 476.101	Positive charged surface: 295.968	Negative charged surface: 178.103	Volume: 259.125
Hydrophobic surface: 421.242	Hydrophilic surface: 54.859

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.