MMsINC Database Search


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MMsINC code: MMs00770798

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

O=C1CCC2(C3C(C4CCC(C(OC)=O)C4(CC3)C)CCC2=C1)C

InChI:

InChI=1/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16+,17+,18-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.329 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -6.08506	SlogP: 4.3075	Reactive groups: 1

Topological Properties
Globularity: 0.171886	Sterimol/B1: 3.43005	Sterimol/B2: 3.56512	Sterimol/B3: 4.72164
Sterimol/B4: 5.24951	Sterimol/L: 14.8187

Surface and Volume Properties
Accessible surface: 537.466	Positive charged surface: 383.058	Negative charged surface: 154.408	Volume: 334.5
Hydrophobic surface: 433.301	Hydrophilic surface: 104.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.