MMsINC Database Search


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MMsINC code: MMs02177144

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(CC(CC1)C(=O)C)CC3)C

InChI:

InChI=1/C21H32O2/c1-13(22)14-8-10-20(2)15(12-14)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h14-18H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.077 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -5.47124	SlogP: 4.8034	Reactive groups: 0

Topological Properties
Globularity: 0.135865	Sterimol/B1: 2.45118	Sterimol/B2: 4.05224	Sterimol/B3: 4.71536
Sterimol/B4: 5.36351	Sterimol/L: 15.6684

Surface and Volume Properties
Accessible surface: 528.505	Positive charged surface: 365.256	Negative charged surface: 163.249	Volume: 330.125
Hydrophobic surface: 429.157	Hydrophilic surface: 99.348

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.