MMsINC Database Search


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MMsINC code: MMs03540777

Type: Neutral
Formula: C₁₆H₁₀O

SMILES:

Oc1cc2c3c4c(cc2)cccc4ccc3c1

InChI:

InChI=1/C16H10O/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1005 kcal/mol

Physical Properties
Molecular Weight: 218.255 g/mol	logS: -6.10807	SlogP: 4.2896	Reactive groups: 0

Topological Properties
Globularity: 0.00346325	Sterimol/B1: 2.097	Sterimol/B2: 2.26038	Sterimol/B3: 4.89707
Sterimol/B4: 4.89709	Sterimol/L: 12.6176

Surface and Volume Properties
Accessible surface: 409.201	Positive charged surface: 199.642	Negative charged surface: 176.345	Volume: 215.125
Hydrophobic surface: 357.351	Hydrophilic surface: 51.85

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.