MMsINC Database Search


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MMsINC code: MMs02253138

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

OC(=O)CC1c2c(CCC1c1ccccc1)cccc2

InChI:

InChI=1/C18H18O2/c19-18(20)12-17-15-9-5-4-8-14(15)10-11-16(17)13-6-2-1-3-7-13/h1-9,16-17H,10-12H2,(H,19,20)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0431 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.20215	SlogP: 3.97487	Reactive groups: 0

Topological Properties
Globularity: 0.152538	Sterimol/B1: 3.59633	Sterimol/B2: 3.83013	Sterimol/B3: 4.49956
Sterimol/B4: 5.75362	Sterimol/L: 14.2625

Surface and Volume Properties
Accessible surface: 480.341	Positive charged surface: 288.646	Negative charged surface: 191.695	Volume: 266.75
Hydrophobic surface: 398.665	Hydrophilic surface: 81.676

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

MMs02253139
NCID-ZINC01599938