MMsINC Database Search


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MMsINC code: MMs03095360

Type: Neutral
Formula: C₂₁H₂₈O₃

SMILES:

O=C1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C

InChI:

InChI=1/C21H28O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17H,4-9,11H2,1-3H3/t14-,15+,16+,17-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.374 kcal/mol

Physical Properties
Molecular Weight: 328.452 g/mol	logS: -4.89138	SlogP: 3.9025	Reactive groups: 1

Topological Properties
Globularity: 0.129607	Sterimol/B1: 2.54802	Sterimol/B2: 3.37599	Sterimol/B3: 4.67439
Sterimol/B4: 6.34812	Sterimol/L: 15.4286

Surface and Volume Properties
Accessible surface: 525.307	Positive charged surface: 334.049	Negative charged surface: 191.258	Volume: 327.375
Hydrophobic surface: 389.626	Hydrophilic surface: 135.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.