MMsINC Database Search


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MMsINC code: MMs03368921

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

OC(C(=C)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C16H16O/c1-12-8-10-14(11-9-12)13(2)16(17)15-6-4-3-5-7-15/h3-11,16-17H,2H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2274 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -3.90354	SlogP: 3.83732	Reactive groups: 0

Topological Properties
Globularity: 0.184499	Sterimol/B1: 3.46485	Sterimol/B2: 3.71918	Sterimol/B3: 4.0728
Sterimol/B4: 6.10261	Sterimol/L: 12.8124

Surface and Volume Properties
Accessible surface: 454.915	Positive charged surface: 259.065	Negative charged surface: 195.85	Volume: 242.625
Hydrophobic surface: 392.486	Hydrophilic surface: 62.429

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.