MMsINC Database Search


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MMsINC code: MMs02404627

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

O(C(=O)CCCc1cc2CCCCc2cc1)C

InChI:

InChI=1/C15H20O2/c1-17-15(16)8-4-5-12-9-10-13-6-2-3-7-14(13)11-12/h9-11H,2-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8078 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -4.10146	SlogP: 3.06101	Reactive groups: 1

Topological Properties
Globularity: 0.0672903	Sterimol/B1: 2.50943	Sterimol/B2: 3.11547	Sterimol/B3: 4.63406
Sterimol/B4: 5.08908	Sterimol/L: 16.7066

Surface and Volume Properties
Accessible surface: 498.353	Positive charged surface: 372.159	Negative charged surface: 126.194	Volume: 249.5
Hydrophobic surface: 453.59	Hydrophilic surface: 44.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.