MMsINC Database Search


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MMsINC code: MMs01331697

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

O(CC12CC(CC(C1)CC(C2)C)C)c1ccc(cc1OCC)C=O

InChI:

InChI=1/C21H30O3/c1-4-23-20-9-17(13-22)5-6-19(20)24-14-21-10-15(2)7-18(12-21)8-16(3)11-21/h5-6,9,13,15-16,18H,4,7-8,10-12,14H2,1-3H3/t15-,16+,18+,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1142 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -6.15394	SlogP: 5.1291	Reactive groups: 1

Topological Properties
Globularity: 0.179161	Sterimol/B1: 2.17593	Sterimol/B2: 4.96402	Sterimol/B3: 5.19221
Sterimol/B4: 8.93415	Sterimol/L: 15.1161

Surface and Volume Properties
Accessible surface: 616.522	Positive charged surface: 458.573	Negative charged surface: 157.949	Volume: 347.5
Hydrophobic surface: 486.961	Hydrophilic surface: 129.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.