MMsINC Database Search


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MMsINC code: MMs02384931

Type: Neutral
Formula: C₂₃H₃₂O₃

SMILES:

O(C(=O)C1(C2CCc3c(cc(C(=O)C)c(c3)C(C)C)C2(CCC1)C)C)C

InChI:

InChI=1/C23H32O3/c1-14(2)17-12-16-8-9-20-22(4,19(16)13-18(17)15(3)24)10-7-11-23(20,5)21(25)26-6/h12-14,20H,7-11H2,1-6H3/t20-,22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.669 kcal/mol

Physical Properties
Molecular Weight: 356.506 g/mol	logS: -6.77611	SlogP: 5.19587	Reactive groups: 0

Topological Properties
Globularity: 0.10584	Sterimol/B1: 2.87909	Sterimol/B2: 3.05394	Sterimol/B3: 4.88347
Sterimol/B4: 6.16142	Sterimol/L: 16.2347

Surface and Volume Properties
Accessible surface: 611.107	Positive charged surface: 432.784	Negative charged surface: 178.323	Volume: 371.625
Hydrophobic surface: 490.297	Hydrophilic surface: 120.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.