MMsINC Database Search


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MMsINC code: MMs03129498

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

OC1CCCc2c(C1)cccc2

InChI:

InChI=1/C11H14O/c12-11-7-3-6-9-4-1-2-5-10(9)8-11/h1-2,4-5,11-12H,3,6-8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8778 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.11823	SlogP: 1.92624	Reactive groups: 0

Topological Properties
Globularity: 0.133843	Sterimol/B1: 2.63637	Sterimol/B2: 3.43149	Sterimol/B3: 3.84551
Sterimol/B4: 4.4073	Sterimol/L: 10.1598

Surface and Volume Properties
Accessible surface: 358.182	Positive charged surface: 231.662	Negative charged surface: 126.519	Volume: 174.25
Hydrophobic surface: 309.581	Hydrophilic surface: 48.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.