MMsINC Database Search


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MMsINC code: MMs02672471

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

OCCc1c2c(cccc2)c(c2c1cccc2)CCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.109 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.80562	SlogP: 3.06254	Reactive groups: 0

Topological Properties
Globularity: 0.0634888	Sterimol/B1: 2.42839	Sterimol/B2: 2.63586	Sterimol/B3: 2.98561
Sterimol/B4: 9.62288	Sterimol/L: 13.991

Surface and Volume Properties
Accessible surface: 486.966	Positive charged surface: 290.066	Negative charged surface: 178.184	Volume: 268.875
Hydrophobic surface: 380.179	Hydrophilic surface: 106.787

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.