MMsINC Database Search


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MMsINC code: MMs00022433

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

OC(CCCC)c1ccccc1

InChI:

InChI=1/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5127 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.71532	SlogP: 3.0057	Reactive groups: 0

Topological Properties
Globularity: 0.0790356	Sterimol/B1: 2.70395	Sterimol/B2: 3.55279	Sterimol/B3: 3.67817
Sterimol/B4: 3.81592	Sterimol/L: 13.5117

Surface and Volume Properties
Accessible surface: 399.376	Positive charged surface: 263.573	Negative charged surface: 135.803	Volume: 185.875
Hydrophobic surface: 340.108	Hydrophilic surface: 59.268

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.