MMsINC Database Search


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MMsINC code: MMs02321757

Type: Neutral
Formula: C₁₈H₃₂O₂

SMILES:

O(C(=O)CCC1CCCCC1)C1CCC(CC1)C(C)C

InChI:

InChI=1/C18H32O2/c1-14(2)16-9-11-17(12-10-16)20-18(19)13-8-15-6-4-3-5-7-15/h14-17H,3-13H2,1-2H3/t16-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1183 kcal/mol

Physical Properties
Molecular Weight: 280.452 g/mol	logS: -6.21392	SlogP: 5.1049	Reactive groups: 1

Topological Properties
Globularity: 0.0419846	Sterimol/B1: 3.31324	Sterimol/B2: 3.46956	Sterimol/B3: 3.86655
Sterimol/B4: 4.58619	Sterimol/L: 19.0429

Surface and Volume Properties
Accessible surface: 583.312	Positive charged surface: 454.033	Negative charged surface: 129.278	Volume: 313.75
Hydrophobic surface: 512.062	Hydrophilic surface: 71.25

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.