MMsINC Database Search


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MMsINC code: MMs02342467

Type: Neutral
Formula: C₁₇H₁₆O

SMILES:

O=C1CC(C(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O/c18-15-11-16(13-7-3-1-4-8-13)17(12-15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6578 kcal/mol

Physical Properties
Molecular Weight: 236.314 g/mol	logS: -3.24243	SlogP: 3.9169	Reactive groups: 0

Topological Properties
Globularity: 0.167347	Sterimol/B1: 2.8882	Sterimol/B2: 3.29138	Sterimol/B3: 3.47455
Sterimol/B4: 6.95	Sterimol/L: 13.1665

Surface and Volume Properties
Accessible surface: 465.007	Positive charged surface: 253.381	Negative charged surface: 211.626	Volume: 248.875
Hydrophobic surface: 422.109	Hydrophilic surface: 42.898

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.