MMsINC Database Search


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MMsINC code: MMs02377021

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OC(CCC(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H18O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9337 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.1248	SlogP: 3.4248	Reactive groups: 0

Topological Properties
Globularity: 0.0447943	Sterimol/B1: 3.10294	Sterimol/B2: 3.5735	Sterimol/B3: 3.80173
Sterimol/B4: 3.89915	Sterimol/L: 16.4446

Surface and Volume Properties
Accessible surface: 497.689	Positive charged surface: 284.257	Negative charged surface: 213.433	Volume: 254.125
Hydrophobic surface: 423.902	Hydrophilic surface: 73.787

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