MMsINC Database Search


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MMsINC code: MMs03225916

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O=C1CC2(C3C(C4CCC(C(=O)C)C4(CC3)C)CCC2CC1)C

InChI:

InChI=1/C21H32O2/c1-13(22)17-8-9-18-16-7-5-14-4-6-15(23)12-21(14,3)19(16)10-11-20(17,18)2/h14,16-19H,4-12H2,1-3H3/t14-,16-,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)=178.803 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -6.09814	SlogP: 4.8034	Reactive groups: 0

Topological Properties
Globularity: 0.259387	Sterimol/B1: 2.05215	Sterimol/B2: 3.02125	Sterimol/B3: 5.18716
Sterimol/B4: 7.52891	Sterimol/L: 12.467

Surface and Volume Properties
Accessible surface: 497.673	Positive charged surface: 350.191	Negative charged surface: 147.482	Volume: 325.125
Hydrophobic surface: 411.187	Hydrophilic surface: 86.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.