MMsINC Database Search


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MMsINC code: MMs02900610

Type: Neutral
Formula: C₂₀H₁₈O

SMILES:

OCCCCc1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C20H18O/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12,21H,1-2,4,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.422 kcal/mol

Physical Properties
Molecular Weight: 274.363 g/mol	logS: -7.0195	SlogP: 4.89897	Reactive groups: 0

Topological Properties
Globularity: 0.0487516	Sterimol/B1: 2.91008	Sterimol/B2: 3.05986	Sterimol/B3: 3.55282
Sterimol/B4: 7.47679	Sterimol/L: 15.6986

Surface and Volume Properties
Accessible surface: 522.173	Positive charged surface: 302.583	Negative charged surface: 187.19	Volume: 284.75
Hydrophobic surface: 468.799	Hydrophilic surface: 53.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.