MMsINC Database Search


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MMsINC code: MMs00465608

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(CC(O)Cc1c2c(ccc1)cccc2)CC=C

InChI:

InChI=1/C16H18O2/c1-2-10-18-12-15(17)11-14-8-5-7-13-6-3-4-9-16(13)14/h2-9,15,17H,1,10-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.373 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.73412	SlogP: 2.94577	Reactive groups: 0

Topological Properties
Globularity: 0.0591885	Sterimol/B1: 2.28927	Sterimol/B2: 4.2955	Sterimol/B3: 4.71957
Sterimol/B4: 5.08998	Sterimol/L: 15.5622

Surface and Volume Properties
Accessible surface: 505.445	Positive charged surface: 300.125	Negative charged surface: 196.481	Volume: 257
Hydrophobic surface: 400.124	Hydrophilic surface: 105.321

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.