MMsINC Database Search


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MMsINC code: MMs01789196

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C

InChI:

InChI=1/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,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)=117.339 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -4.79128	SlogP: 4.2693	Reactive groups: 1

Topological Properties
Globularity: 0.184263	Sterimol/B1: 2.04252	Sterimol/B2: 3.95497	Sterimol/B3: 4.58985
Sterimol/B4: 6.08926	Sterimol/L: 13.6703

Surface and Volume Properties
Accessible surface: 496.401	Positive charged surface: 344.296	Negative charged surface: 152.106	Volume: 313
Hydrophobic surface: 369.054	Hydrophilic surface: 127.347

Pharmacophoric Properties
Hydrogen bond donors: 1	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.