MMsINC Database Search


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MMsINC code: MMs02215002

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C)c1ccc(cc1)C1CCCCC1O

InChI:

InChI=1/C13H18O2/c1-15-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14/h6-9,12-14H,2-5H2,1H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8193 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.41168	SlogP: 2.7137	Reactive groups: 0

Topological Properties
Globularity: 0.112929	Sterimol/B1: 2.89409	Sterimol/B2: 3.52893	Sterimol/B3: 3.83613
Sterimol/B4: 4.91851	Sterimol/L: 13.9756

Surface and Volume Properties
Accessible surface: 426.015	Positive charged surface: 327.228	Negative charged surface: 98.7868	Volume: 217
Hydrophobic surface: 386.208	Hydrophilic surface: 39.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.