MMsINC Database Search


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MMsINC code: MMs03321651

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O(CC(O)CO)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C16H18O3/c17-11-15(18)12-19-16-9-5-4-8-14(16)10-13-6-2-1-3-7-13/h1-9,15,17-18H,10-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8045 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -2.83311	SlogP: 2.00937	Reactive groups: 0

Topological Properties
Globularity: 0.113804	Sterimol/B1: 2.17193	Sterimol/B2: 2.30323	Sterimol/B3: 4.55808
Sterimol/B4: 8.77668	Sterimol/L: 13.7483

Surface and Volume Properties
Accessible surface: 502.289	Positive charged surface: 316.46	Negative charged surface: 185.829	Volume: 265.375
Hydrophobic surface: 407.454	Hydrophilic surface: 94.835

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.