MMsINC Database Search


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MMsINC code: MMs02672743

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(CC(O)C)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C16H18O2/c1-13(17)12-18-16-10-6-5-9-15(16)11-14-7-3-2-4-8-14/h2-10,13,17H,11-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4966 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.36286	SlogP: 3.03697	Reactive groups: 0

Topological Properties
Globularity: 0.113603	Sterimol/B1: 3.10682	Sterimol/B2: 3.62798	Sterimol/B3: 4.07369
Sterimol/B4: 6.92616	Sterimol/L: 13.0058

Surface and Volume Properties
Accessible surface: 480.685	Positive charged surface: 303.894	Negative charged surface: 176.79	Volume: 256.25
Hydrophobic surface: 427.567	Hydrophilic surface: 53.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.