MMsINC Database Search


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MMsINC code: MMs02393970

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8176 kcal/mol

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

Topological Properties
Globularity: 0.169667	Sterimol/B1: 3.71167	Sterimol/B2: 4.65981	Sterimol/B3: 4.8873
Sterimol/B4: 7.66388	Sterimol/L: 13.0166

Surface and Volume Properties
Accessible surface: 581.076	Positive charged surface: 423.503	Negative charged surface: 157.573	Volume: 323.5
Hydrophobic surface: 470.05	Hydrophilic surface: 111.026

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.