MMsINC Database Search


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MMsINC code: MMs02183163

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

OC(C1CCCCCC=C1)c1ccc(cc1)C

InChI:

InChI=1/C16H22O/c1-13-9-11-15(12-10-13)16(17)14-7-5-3-2-4-6-8-14/h5,7,9-12,14,16-17H,2-4,6,8H2,1H3/b7-5-/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.756 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -3.98376	SlogP: 4.26042	Reactive groups: 0

Topological Properties
Globularity: 0.116288	Sterimol/B1: 3.12055	Sterimol/B2: 3.57894	Sterimol/B3: 4.37875
Sterimol/B4: 4.97648	Sterimol/L: 13.9777

Surface and Volume Properties
Accessible surface: 461.212	Positive charged surface: 311.266	Negative charged surface: 149.947	Volume: 253.125
Hydrophobic surface: 414.188	Hydrophilic surface: 47.024

Pharmacophoric Properties
Hydrogen bond donors: 1	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.