MMsINC Database Search


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MMsINC code: MMs02699800

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

OC12C3C(C4CCC(=O)C4(CC3)C)CCC1=CC(=O)CC2

InChI:

InChI=1/C18H24O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h10,13-15,21H,2-9H2,1H3/t13-,14+,15+,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2687 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -2.31677	SlogP: 2.8122	Reactive groups: 1

Topological Properties
Globularity: 0.285354	Sterimol/B1: 2.97346	Sterimol/B2: 3.45873	Sterimol/B3: 5.12997
Sterimol/B4: 5.27582	Sterimol/L: 13.0526

Surface and Volume Properties
Accessible surface: 462.996	Positive charged surface: 310.175	Negative charged surface: 152.821	Volume: 281.625
Hydrophobic surface: 345.528	Hydrophilic surface: 117.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.