MMsINC Database Search


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MMsINC code: MMs02277289

Type: Neutral
Formula: C₁₈H₁₄O

SMILES:

O=C1CCCc2c1ccc1c2c2c(cc1)cccc2

InChI:

InChI=1/C18H14O/c19-17-7-3-6-16-15(17)11-10-13-9-8-12-4-1-2-5-14(12)18(13)16/h1-2,4-5,8-11H,3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9484 kcal/mol

Physical Properties
Molecular Weight: 246.309 g/mol	logS: -6.02656	SlogP: 4.51197	Reactive groups: 0

Topological Properties
Globularity: 0.0335632	Sterimol/B1: 2.72554	Sterimol/B2: 3.1506	Sterimol/B3: 3.19917
Sterimol/B4: 7.14527	Sterimol/L: 12.5012

Surface and Volume Properties
Accessible surface: 441.543	Positive charged surface: 238.163	Negative charged surface: 183.614	Volume: 246.125
Hydrophobic surface: 401.64	Hydrophilic surface: 39.903

Pharmacophoric Properties
Hydrogen bond donors: 0	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.