MMsINC Database Search


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MMsINC code: MMs02393971

Type: Neutral
Formula: C₁₈H₃₄O₂

SMILES:

O(C(=O)C)C1CCC(CC1C(CCC)C)C(CCC)C

InChI:

InChI=1/C18H34O2/c1-6-8-13(3)16-10-11-18(20-15(5)19)17(12-16)14(4)9-7-2/h13-14,16-18H,6-12H2,1-5H3/t13-,14-,16+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8213 kcal/mol

Physical Properties
Molecular Weight: 282.468 g/mol	logS: -6.31596	SlogP: 5.2068	Reactive groups: 0

Topological Properties
Globularity: 0.121152	Sterimol/B1: 4.06707	Sterimol/B2: 4.07009	Sterimol/B3: 4.99338
Sterimol/B4: 7.04268	Sterimol/L: 15.1185

Surface and Volume Properties
Accessible surface: 583.748	Positive charged surface: 425.154	Negative charged surface: 158.594	Volume: 324.375
Hydrophobic surface: 472.298	Hydrophilic surface: 111.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.