MMsINC Database Search


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MMsINC code: MMs02452278

Type: Neutral
Formula: C₂₁H₂₈O₃

SMILES:

O(C(=O)C)C1CC2=CC=C3C4CCC(=O)C4(CCC3C2(CC1)C)C

InChI:

InChI=1/C21H28O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4-5,15,17-18H,6-12H2,1-3H3/t15-,17-,18-,20+,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.598 kcal/mol

Physical Properties
Molecular Weight: 328.452 g/mol	logS: -3.41955	SlogP: 4.3701	Reactive groups: 0

Topological Properties
Globularity: 0.204122	Sterimol/B1: 2.16285	Sterimol/B2: 3.18809	Sterimol/B3: 4.96716
Sterimol/B4: 8.33187	Sterimol/L: 13.9917

Surface and Volume Properties
Accessible surface: 544.031	Positive charged surface: 364.368	Negative charged surface: 179.663	Volume: 329.75
Hydrophobic surface: 439.165	Hydrophilic surface: 104.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.