MMsINC Database Search


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MMsINC code: MMs02282882

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(CC(O)C)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C15H22O2/c1-12(16)11-17-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-10,12-13,16H,2-6,11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2224 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -4.50791	SlogP: 3.4939	Reactive groups: 0

Topological Properties
Globularity: 0.0642479	Sterimol/B1: 2.34793	Sterimol/B2: 3.48195	Sterimol/B3: 3.89423
Sterimol/B4: 5.68878	Sterimol/L: 16.2038

Surface and Volume Properties
Accessible surface: 496.031	Positive charged surface: 359.077	Negative charged surface: 136.954	Volume: 253.25
Hydrophobic surface: 421.515	Hydrophilic surface: 74.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.