MMsINC Database Search


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MMsINC code: MMs02251158

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

O(C(=O)CCC1CCCCC1)CCc1ccccc1

InChI:

InChI=1/C17H24O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9259 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -5.02649	SlogP: 4.13277	Reactive groups: 1

Topological Properties
Globularity: 0.0360673	Sterimol/B1: 2.63645	Sterimol/B2: 3.53215	Sterimol/B3: 4.11952
Sterimol/B4: 4.125	Sterimol/L: 18.8114

Surface and Volume Properties
Accessible surface: 554.409	Positive charged surface: 389.282	Negative charged surface: 165.126	Volume: 284.25
Hydrophobic surface: 514.688	Hydrophilic surface: 39.721

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.