MMsINC Database Search


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MMsINC code: MMs02398415

Type: Neutral
Formula: C₁₈H₂₈O₃

SMILES:

O1C2CCC3C4CCC(O)C4(CCC3C2(CCC1=O)C)C

InChI:

InChI=1/C18H28O3/c1-17-9-7-13-11(12(17)4-5-14(17)19)3-6-15-18(13,2)10-8-16(20)21-15/h11-15,19H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.918 kcal/mol

Physical Properties
Molecular Weight: 292.419 g/mol	logS: -3.09793	SlogP: 3.2955	Reactive groups: 0

Topological Properties
Globularity: 0.137579	Sterimol/B1: 2.0535	Sterimol/B2: 3.37617	Sterimol/B3: 4.80258
Sterimol/B4: 5.61557	Sterimol/L: 14.335

Surface and Volume Properties
Accessible surface: 481.04	Positive charged surface: 347.891	Negative charged surface: 133.15	Volume: 291.375
Hydrophobic surface: 353.024	Hydrophilic surface: 128.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.