MMsINC Database Search


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MMsINC code: MMs02278297

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=CC(c1c(cc(cc1C)C)C)c1ccccc1

InChI:

InChI=1/C17H18O/c1-12-9-13(2)17(14(3)10-12)16(11-18)15-7-5-4-6-8-15/h4-11,16H,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.997 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -4.51668	SlogP: 3.94266	Reactive groups: 1

Topological Properties
Globularity: 0.141392	Sterimol/B1: 2.47318	Sterimol/B2: 3.65113	Sterimol/B3: 3.93752
Sterimol/B4: 7.17607	Sterimol/L: 12.6477

Surface and Volume Properties
Accessible surface: 452.733	Positive charged surface: 261.566	Negative charged surface: 191.168	Volume: 251.625
Hydrophobic surface: 412.449	Hydrophilic surface: 40.284

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.