MMsINC Database Search


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MMsINC code: MMs03080114

Type: Neutral
Formula: C₂₁H₂₈O₄

SMILES:

O(C(=O)C)C1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C)C

InChI:

InChI=1/C21H28O4/c1-12(22)25-19-16-5-4-13-14-6-7-18(24)21(14,3)10-8-15(13)20(16,2)11-9-17(19)23/h13-15H,4-11H2,1-3H3/t13-,14-,15+,20+,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.912 kcal/mol

Physical Properties
Molecular Weight: 344.451 g/mol	logS: -4.12091	SlogP: 3.9782	Reactive groups: 1

Topological Properties
Globularity: 0.134587	Sterimol/B1: 2.3123	Sterimol/B2: 3.64186	Sterimol/B3: 4.43595
Sterimol/B4: 7.34509	Sterimol/L: 15.2935

Surface and Volume Properties
Accessible surface: 548.21	Positive charged surface: 351.638	Negative charged surface: 196.572	Volume: 338.375
Hydrophobic surface: 407.84	Hydrophilic surface: 140.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.