MMsINC Database Search


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MMsINC code: MMs02162334

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C#C

InChI:

InChI=1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18-,19-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.591 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -5.38272	SlogP: 3.88261	Reactive groups: 1

Topological Properties
Globularity: 0.143383	Sterimol/B1: 2.21413	Sterimol/B2: 3.27472	Sterimol/B3: 5.19508
Sterimol/B4: 5.30372	Sterimol/L: 14.9586

Surface and Volume Properties
Accessible surface: 516.602	Positive charged surface: 334.934	Negative charged surface: 181.668	Volume: 321
Hydrophobic surface: 408.834	Hydrophilic surface: 107.768

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.