MMsINC Database Search


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MMsINC code: MMs02172126

Type: Neutral
Formula: C₂₁H₃₀O₂

SMILES:

O(C)c1cc(c2C3C(C4CCC(O)(C)C4(CC3)C)CCc2c1)C

InChI:

InChI=1/C21H30O2/c1-13-11-15(23-4)12-14-5-6-16-17(19(13)14)7-9-20(2)18(16)8-10-21(20,3)22/h11-12,16-18,22H,5-10H2,1-4H3/t16-,17+,18-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.682 kcal/mol

Physical Properties
Molecular Weight: 314.469 g/mol	logS: -5.43185	SlogP: 4.61069	Reactive groups: 0

Topological Properties
Globularity: 0.0788197	Sterimol/B1: 2.02118	Sterimol/B2: 2.88461	Sterimol/B3: 4.18345
Sterimol/B4: 7.11711	Sterimol/L: 16.4577

Surface and Volume Properties
Accessible surface: 536.733	Positive charged surface: 399.928	Negative charged surface: 136.805	Volume: 328.375
Hydrophobic surface: 463.696	Hydrophilic surface: 73.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.