MMsINC Database Search


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MMsINC code: MMs02391993

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

Oc1ccccc1C1C2CC(C1)CC2

InChI:

InChI=1/C13H16O/c14-13-4-2-1-3-11(13)12-8-9-5-6-10(12)7-9/h1-4,9-10,12,14H,5-8H2/t9-,10+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7761 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -4.07064	SlogP: 3.2958	Reactive groups: 0

Topological Properties
Globularity: 0.227261	Sterimol/B1: 2.47092	Sterimol/B2: 3.59853	Sterimol/B3: 3.71914
Sterimol/B4: 5.54757	Sterimol/L: 10.9243

Surface and Volume Properties
Accessible surface: 381.054	Positive charged surface: 263.928	Negative charged surface: 117.126	Volume: 200.5
Hydrophobic surface: 345.983	Hydrophilic surface: 35.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.