MMsINC Database Search


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MMsINC code: MMs02282159

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

Oc1ccccc1C(CCC)C

InChI:

InChI=1/C11H16O/c1-3-6-9(2)10-7-4-5-8-11(10)12/h4-5,7-9,12H,3,6H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9153 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -3.24428	SlogP: 3.2958	Reactive groups: 0

Topological Properties
Globularity: 0.175677	Sterimol/B1: 2.54745	Sterimol/B2: 3.48201	Sterimol/B3: 4.77024
Sterimol/B4: 4.79999	Sterimol/L: 12.3645

Surface and Volume Properties
Accessible surface: 391.736	Positive charged surface: 258.154	Negative charged surface: 133.582	Volume: 187.375
Hydrophobic surface: 306.812	Hydrophilic surface: 84.924

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.