MMsINC Database Search


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MMsINC code: MMs03541005

Type: Neutral
Formula: C₁₈H₁₂O

SMILES:

O1CC1c1c2c3c4c(c1)cccc4ccc3ccc2

InChI:

InChI=1/C18H12O/c1-3-11-7-8-12-4-2-6-14-15(16-10-19-16)9-13(5-1)17(11)18(12)14/h1-9,16H,10H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.423 kcal/mol

Physical Properties
Molecular Weight: 244.293 g/mol	logS: -6.73506	SlogP: 4.7508	Reactive groups: 1

Topological Properties
Globularity: 0.0340267	Sterimol/B1: 2.83143	Sterimol/B2: 2.84808	Sterimol/B3: 3.25443
Sterimol/B4: 7.98946	Sterimol/L: 12.3607

Surface and Volume Properties
Accessible surface: 446.452	Positive charged surface: 216.146	Negative charged surface: 198.193	Volume: 244.125
Hydrophobic surface: 425.941	Hydrophilic surface: 20.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.