MMsINC Database Search


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MMsINC code: MMs03243930

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC(C(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C16H18O/c1-2-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-17H,2H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2696 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.38881	SlogP: 3.5894	Reactive groups: 0

Topological Properties
Globularity: 0.294151	Sterimol/B1: 2.36103	Sterimol/B2: 3.4124	Sterimol/B3: 4.25571
Sterimol/B4: 8.6534	Sterimol/L: 11.8436

Surface and Volume Properties
Accessible surface: 457.77	Positive charged surface: 279.138	Negative charged surface: 178.631	Volume: 244.75
Hydrophobic surface: 415.579	Hydrophilic surface: 42.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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.