MMsINC Database Search


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MMsINC code: MMs00456823

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O=C1CCC2(C3C(CCC12C)C1(CCC(=O)CC1(CC3)C)C)C

InChI:

InChI=1/C21H32O2/c1-18-9-6-16-15(19(18,2)10-5-14(22)13-18)7-11-21(4)17(23)8-12-20(16,21)3/h15-16H,5-13H2,1-4H3/t15-,16+,18-,19-,20+,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.458 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -5.47124	SlogP: 4.9475	Reactive groups: 0

Topological Properties
Globularity: 0.274243	Sterimol/B1: 2.45116	Sterimol/B2: 2.84387	Sterimol/B3: 5.59254
Sterimol/B4: 6.02722	Sterimol/L: 12.9665

Surface and Volume Properties
Accessible surface: 494.2	Positive charged surface: 315.074	Negative charged surface: 179.126	Volume: 326.375
Hydrophobic surface: 357.137	Hydrophilic surface: 137.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.