MMsINC Database Search


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MMsINC code: MMs02884512

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

Oc1ccc(cc1)CCCO

InChI:

InChI=1/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6744 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.05719	SlogP: 1.31707	Reactive groups: 0

Topological Properties
Globularity: 0.0628874	Sterimol/B1: 2.42368	Sterimol/B2: 2.68311	Sterimol/B3: 3.16551
Sterimol/B4: 4.82102	Sterimol/L: 12.7848

Surface and Volume Properties
Accessible surface: 366.272	Positive charged surface: 249.002	Negative charged surface: 117.27	Volume: 159.875
Hydrophobic surface: 259.459	Hydrophilic surface: 106.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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.