MMsINC Database Search


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MMsINC code: MMs03203163

Type: Neutral
Formula: C₂₁H₃₀O₅

SMILES:

OC1(C(=O)CC=C(C)C)C(CC=C(C)C)C(=O)C(C(=O)C(CC)C)C1=O

InChI:

InChI=1/C21H30O5/c1-7-14(6)18(23)17-19(24)15(10-8-12(2)3)21(26,20(17)25)16(22)11-9-13(4)5/h8-9,14-15,17,26H,7,10-11H2,1-6H3/t14-,15-,17-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1025 kcal/mol

Physical Properties
Molecular Weight: 362.466 g/mol	logS: -4.31957	SlogP: 2.9986	Reactive groups: 1

Topological Properties
Globularity: 0.0865207	Sterimol/B1: 3.42603	Sterimol/B2: 3.48076	Sterimol/B3: 4.74557
Sterimol/B4: 9.31905	Sterimol/L: 16.8851

Surface and Volume Properties
Accessible surface: 649.32	Positive charged surface: 411.259	Negative charged surface: 238.061	Volume: 368.75
Hydrophobic surface: 482.555	Hydrophilic surface: 166.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03203164
PUBCHEM-ZINC05114937