MMsINC Database Search


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MMsINC code: MMs02400877

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

O=C1CC2(C(C1)CCC1C3CCC(C(=O)C)C3(CCC12)C)C

InChI:

InChI=1/C20H30O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h13,15-18H,4-11H2,1-3H3/t13-,15+,16+,17+,18+,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.754 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.58292	SlogP: 4.4133	Reactive groups: 0

Topological Properties
Globularity: 0.209701	Sterimol/B1: 2.44322	Sterimol/B2: 3.0897	Sterimol/B3: 4.929
Sterimol/B4: 6.45894	Sterimol/L: 12.9738

Surface and Volume Properties
Accessible surface: 501.48	Positive charged surface: 333.342	Negative charged surface: 168.138	Volume: 313.875
Hydrophobic surface: 397.306	Hydrophilic surface: 104.174

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