MMsINC Database Search


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MMsINC code: MMs02253925

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

OCCc1c2c(c3c(c1)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4426 kcal/mol

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

Topological Properties
Globularity: 0.0473666	Sterimol/B1: 2.65579	Sterimol/B2: 2.85308	Sterimol/B3: 2.94938
Sterimol/B4: 7.65788	Sterimol/L: 12.7352

Surface and Volume Properties
Accessible surface: 442.098	Positive charged surface: 242.111	Negative charged surface: 178.658	Volume: 227.125
Hydrophobic surface: 387.626	Hydrophilic surface: 54.472

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.