MMsINC Database Search


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MMsINC code: MMs03862787

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(=O)C3)C)C

InChI:

InChI=1/C20H28O3/c1-18-7-4-12(21)10-16(18)17(22)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h10,13-15,23H,4-9,11H2,1-3H3/t13-,14-,15+,18-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.315 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -3.66706	SlogP: 3.4483	Reactive groups: 1

Topological Properties
Globularity: 0.186513	Sterimol/B1: 2.08472	Sterimol/B2: 4.17589	Sterimol/B3: 4.96074
Sterimol/B4: 5.62041	Sterimol/L: 13.9118

Surface and Volume Properties
Accessible surface: 500.133	Positive charged surface: 317.735	Negative charged surface: 182.398	Volume: 315.375
Hydrophobic surface: 334.418	Hydrophilic surface: 165.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.