MMsINC Database Search


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MMsINC code: MMs00456826

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O=C1CCC2(C3C(CCC12C)C1(CCC(=O)CC1(CC3)C)C)C

InChI:

InChI=1/C21H32O2/c1-18-9-6-16-15(19(18,2)10-5-14(22)13-18)7-11-21(4)17(23)8-12-20(16,21)3/h15-16H,5-13H2,1-4H3/t15-,16+,18+,19+,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.35 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -5.47124	SlogP: 4.9475	Reactive groups: 0

Topological Properties
Globularity: 0.280329	Sterimol/B1: 3.15903	Sterimol/B2: 3.52272	Sterimol/B3: 5.18654
Sterimol/B4: 5.31	Sterimol/L: 12.4451

Surface and Volume Properties
Accessible surface: 486.016	Positive charged surface: 306.324	Negative charged surface: 179.691	Volume: 324.875
Hydrophobic surface: 350.34	Hydrophilic surface: 135.676

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.