MMsINC Database Search


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MMsINC code: MMs02400265

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

OC1CCC2C=3C(CCC12C)C1(C(=CC(=O)CC1)C(C=3)C)C

InChI:

InChI=1/C20H28O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h10-12,15-16,18,22H,4-9H2,1-3H3/t12-,15-,16-,18-,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.084 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -3.95	SlogP: 4.0453	Reactive groups: 1

Topological Properties
Globularity: 0.139018	Sterimol/B1: 2.26913	Sterimol/B2: 3.28065	Sterimol/B3: 3.73586
Sterimol/B4: 7.51603	Sterimol/L: 14.0828

Surface and Volume Properties
Accessible surface: 494.211	Positive charged surface: 351.541	Negative charged surface: 142.67	Volume: 308.25
Hydrophobic surface: 358.47	Hydrophilic surface: 135.741

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.