MMsINC Database Search


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MMsINC code: MMs02422346

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

OCCc1c2c3c(ccc2ccc1)cccc3

InChI:

InChI=1/C16H14O/c17-11-10-14-6-3-5-13-9-8-12-4-1-2-7-15(12)16(13)14/h1-9,17H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3467 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.97313	SlogP: 3.52777	Reactive groups: 0

Topological Properties
Globularity: 0.137907	Sterimol/B1: 2.84662	Sterimol/B2: 3.52642	Sterimol/B3: 5.20322
Sterimol/B4: 5.6081	Sterimol/L: 11.888

Surface and Volume Properties
Accessible surface: 429.355	Positive charged surface: 244.628	Negative charged surface: 171.261	Volume: 228.75
Hydrophobic surface: 376.608	Hydrophilic surface: 52.747

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.