MMsINC Database Search


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MMsINC code: MMs02362366

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O1CC(=Cc2c1cccc2)CCO

InChI:

InChI=1/C11H12O2/c12-6-5-9-7-10-3-1-2-4-11(10)13-8-9/h1-4,7,12H,5-6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9068 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -1.75245	SlogP: 1.8448	Reactive groups: 0

Topological Properties
Globularity: 0.0633079	Sterimol/B1: 2.74151	Sterimol/B2: 2.93126	Sterimol/B3: 3.16058
Sterimol/B4: 4.79576	Sterimol/L: 12.8429

Surface and Volume Properties
Accessible surface: 385.937	Positive charged surface: 255.725	Negative charged surface: 130.211	Volume: 178.625
Hydrophobic surface: 307.687	Hydrophilic surface: 78.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.