MMsINC Database Search


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MMsINC code: MMs03225994

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

O=C1C2CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C

InChI:

InChI=1/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h14-18H,4-11H2,1-3H3/t14-,15-,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)=123.027 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -4.33422	SlogP: 3.9824	Reactive groups: 0

Topological Properties
Globularity: 0.186028	Sterimol/B1: 2.20769	Sterimol/B2: 3.18501	Sterimol/B3: 4.78601
Sterimol/B4: 6.99703	Sterimol/L: 13.1876

Surface and Volume Properties
Accessible surface: 516.47	Positive charged surface: 326.325	Negative charged surface: 190.145	Volume: 330.25
Hydrophobic surface: 383.411	Hydrophilic surface: 133.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.