MMsINC Database Search


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MMsINC code: MMs00021958

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=C(C)c1ccc(cc1)CCC

InChI:

InChI=1/C11H14O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4845 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -3.20151	SlogP: 2.84167	Reactive groups: 0

Topological Properties
Globularity: 0.0478737	Sterimol/B1: 2.44001	Sterimol/B2: 3.14617	Sterimol/B3: 3.1966
Sterimol/B4: 4.30434	Sterimol/L: 12.9944

Surface and Volume Properties
Accessible surface: 390.391	Positive charged surface: 236.917	Negative charged surface: 153.474	Volume: 181
Hydrophobic surface: 326.104	Hydrophilic surface: 64.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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.