MMsINC Database Search


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MMsINC code: MMs03814002

Type: Neutral
Formula: C₉H₁₁O-

SMILES:

O(CC)c1ccc(cc1)[CH2-]

InChI:

InChI=1/C9H11O/c1-3-10-9-6-4-8(2)5-7-9/h4-7H,2-3H2,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6827 kcal/mol

Physical Properties
Molecular Weight: 135.186 g/mol	logS: -1.91249	SlogP: 2.26749	Reactive groups: 0

Topological Properties
Globularity: 0.0190395	Sterimol/B1: 2.37539	Sterimol/B2: 2.37606	Sterimol/B3: 3.79984
Sterimol/B4: 3.87863	Sterimol/L: 12.1278

Surface and Volume Properties
Accessible surface: 347.962	Positive charged surface: 173.463	Negative charged surface: 174.499	Volume: 151.875
Hydrophobic surface: 279.987	Hydrophilic surface: 67.975

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	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.