MMsINC Database Search


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MMsINC code: MMs02282917

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

Oc1ccc(O)cc1C(CCC(C)C)(C)C

InChI:

InChI=1/C14H22O2/c1-10(2)7-8-14(3,4)12-9-11(15)5-6-13(12)16/h5-6,9-10,15-16H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4614 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -4.42799	SlogP: 3.8116	Reactive groups: 0

Topological Properties
Globularity: 0.0992106	Sterimol/B1: 3.03526	Sterimol/B2: 3.9667	Sterimol/B3: 4.12239
Sterimol/B4: 5.21407	Sterimol/L: 13.4618

Surface and Volume Properties
Accessible surface: 451.758	Positive charged surface: 304.286	Negative charged surface: 147.472	Volume: 242.25
Hydrophobic surface: 300.882	Hydrophilic surface: 150.876

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.