MMsINC Database Search


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MMsINC code: MMs03005333

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(CCC)c1ccc(cc1)C(O)c1ccccc1

InChI:

InChI=1/C16H18O2/c1-2-12-18-15-10-8-14(9-11-15)16(17)13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8849 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.50316	SlogP: 3.6526	Reactive groups: 0

Topological Properties
Globularity: 0.09231	Sterimol/B1: 3.43618	Sterimol/B2: 3.50575	Sterimol/B3: 4.64418
Sterimol/B4: 5.3833	Sterimol/L: 15.4296

Surface and Volume Properties
Accessible surface: 505.45	Positive charged surface: 305.566	Negative charged surface: 199.884	Volume: 255.875
Hydrophobic surface: 437.37	Hydrophilic surface: 68.08

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.