MMsINC Database Search


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MMsINC code: MMs02287218

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

Oc1cc(O)ccc1CCC1CCCCC1

InChI:

InChI=1/C14H20O2/c15-13-9-8-12(14(16)10-13)7-6-11-4-2-1-3-5-11/h8-11,15-16H,1-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3011 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -4.32595	SlogP: 3.61067	Reactive groups: 0

Topological Properties
Globularity: 0.0780791	Sterimol/B1: 2.56515	Sterimol/B2: 2.76111	Sterimol/B3: 3.8723
Sterimol/B4: 5.23344	Sterimol/L: 14.8457

Surface and Volume Properties
Accessible surface: 460.532	Positive charged surface: 332.295	Negative charged surface: 128.237	Volume: 234
Hydrophobic surface: 370.646	Hydrophilic surface: 89.886

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

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.