MMsINC Database Search


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MMsINC code: MMs02394705

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1CC2(C3C(C4CCC(C(=O)C)C4(CC3)C)CCC2=C1)C

InChI:

InChI=1/C20H28O2/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/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.697 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -5.50038	SlogP: 4.3334	Reactive groups: 1

Topological Properties
Globularity: 0.266343	Sterimol/B1: 2.02881	Sterimol/B2: 2.64128	Sterimol/B3: 5.24467
Sterimol/B4: 7.27547	Sterimol/L: 12.5743

Surface and Volume Properties
Accessible surface: 482.016	Positive charged surface: 326.506	Negative charged surface: 155.51	Volume: 305
Hydrophobic surface: 390.951	Hydrophilic surface: 91.065

Pharmacophoric Properties
Hydrogen bond donors: 0	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.