MMsINC Database Search


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MMsINC code: MMs03581690

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC1(CCC2C3C(C4=C(CC(=O)CC4C)CC3)CCC12C)C

InChI:

InChI=1/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16(18(12)13)6-8-19(2)17(15)7-9-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t12-,15-,16+,17-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.73 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -3.97316	SlogP: 4.2693	Reactive groups: 0

Topological Properties
Globularity: 0.135977	Sterimol/B1: 2.18158	Sterimol/B2: 2.39768	Sterimol/B3: 5.28678
Sterimol/B4: 6.56889	Sterimol/L: 13.8958

Surface and Volume Properties
Accessible surface: 507.6	Positive charged surface: 370.038	Negative charged surface: 137.562	Volume: 315.25
Hydrophobic surface: 375.884	Hydrophilic surface: 131.716

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.