MMsINC Database Search


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MMsINC code: MMs02387246

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)CCC

InChI:

InChI=1/C21H32O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5613 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -4.99305	SlogP: 4.6594	Reactive groups: 1

Topological Properties
Globularity: 0.13917	Sterimol/B1: 2.39254	Sterimol/B2: 2.73	Sterimol/B3: 5.82229
Sterimol/B4: 6.25316	Sterimol/L: 15.8843

Surface and Volume Properties
Accessible surface: 542.762	Positive charged surface: 392.669	Negative charged surface: 150.093	Volume: 330.625
Hydrophobic surface: 429.849	Hydrophilic surface: 112.913

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.