MMsINC Database Search


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MMsINC code: MMs03375635

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1CC2C(CCCC2(c2c1cc(cc2)C(O)(C)C)C)(C)C

InChI:

InChI=1/C20H28O2/c1-18(2)9-6-10-20(5)15-8-7-13(19(3,4)22)11-14(15)16(21)12-17(18)20/h7-8,11,17,22H,6,9-10,12H2,1-5H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.763 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -6.20074	SlogP: 4.8959	Reactive groups: 0

Topological Properties
Globularity: 0.112751	Sterimol/B1: 2.85446	Sterimol/B2: 4.46231	Sterimol/B3: 4.74602
Sterimol/B4: 5.08548	Sterimol/L: 14.4524

Surface and Volume Properties
Accessible surface: 521.731	Positive charged surface: 345.012	Negative charged surface: 176.719	Volume: 317.375
Hydrophobic surface: 363.043	Hydrophilic surface: 158.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.