MMsINC Database Search


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MMsINC code: MMs02396565

Type: Neutral
Formula: C₂₂H₃₂O₂

SMILES:

O=C1CCC2(C3C(C4CCC(C(=O)CC)C4(CC3)C)CCC2=C1)C

InChI:

InChI=1/C22H32O2/c1-4-20(24)19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19+,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.878 kcal/mol

Physical Properties
Molecular Weight: 328.496 g/mol	logS: -6.21737	SlogP: 5.1136	Reactive groups: 1

Topological Properties
Globularity: 0.104078	Sterimol/B1: 2.57292	Sterimol/B2: 3.01694	Sterimol/B3: 4.27348
Sterimol/B4: 6.61757	Sterimol/L: 16.1676

Surface and Volume Properties
Accessible surface: 541.031	Positive charged surface: 371.445	Negative charged surface: 169.586	Volume: 342
Hydrophobic surface: 427.893	Hydrophilic surface: 113.138

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.