MMsINC Database Search


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MMsINC code: MMs02876920

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(CCCCCC)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C14H20O2/c1-3-4-5-6-10-16-14-9-7-8-13(11-14)12(2)15/h7-9,11H,3-6,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6805 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.82217	SlogP: 3.8483	Reactive groups: 0

Topological Properties
Globularity: 0.014741	Sterimol/B1: 2.37602	Sterimol/B2: 2.51166	Sterimol/B3: 3.76844
Sterimol/B4: 4.76815	Sterimol/L: 18.1414

Surface and Volume Properties
Accessible surface: 504.327	Positive charged surface: 342.335	Negative charged surface: 161.992	Volume: 241.5
Hydrophobic surface: 433.128	Hydrophilic surface: 71.199

Pharmacophoric Properties
Hydrogen bond donors: 0	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.