MMsINC Database Search


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MMsINC code: MMs02381094

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O=C1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C

InChI:

InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,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)=117.261 kcal/mol

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

Topological Properties
Globularity: 0.113168	Sterimol/B1: 2.30212	Sterimol/B2: 3.30645	Sterimol/B3: 3.60549
Sterimol/B4: 6.50228	Sterimol/L: 15.0431

Surface and Volume Properties
Accessible surface: 515.964	Positive charged surface: 356.372	Negative charged surface: 159.591	Volume: 329.375
Hydrophobic surface: 421.994	Hydrophilic surface: 93.97

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.