MMsINC Database Search


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MMsINC code: MMs03173096

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

o1c2c(cc(cc2)CCO)c2c1cccc2

InChI:

InChI=1/C14H12O2/c15-8-7-10-5-6-14-12(9-10)11-3-1-2-4-13(11)16-14/h1-6,9,15H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5297 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -4.50938	SlogP: 3.12077	Reactive groups: 0

Topological Properties
Globularity: 0.0344667	Sterimol/B1: 2.45248	Sterimol/B2: 2.76526	Sterimol/B3: 2.79099
Sterimol/B4: 6.52073	Sterimol/L: 14.0431

Surface and Volume Properties
Accessible surface: 431.795	Positive charged surface: 256.446	Negative charged surface: 164.493	Volume: 210.625
Hydrophobic surface: 365.008	Hydrophilic surface: 66.787

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.