MMsINC Database Search


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MMsINC code: MMs03715468

Type: Neutral
Formula: C₂₁H₂₄O₆

SMILES:

Oc1c2c(C(=O)C=C(C(OC(=O)C(CC)C)CC=C(C)C)C2=O)c(O)cc1

InChI:

InChI=1/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9556 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -4.62174	SlogP: 3.7174	Reactive groups: 1

Topological Properties
Globularity: 0.116295	Sterimol/B1: 2.47473	Sterimol/B2: 4.53936	Sterimol/B3: 4.64473
Sterimol/B4: 9.96171	Sterimol/L: 16.3565

Surface and Volume Properties
Accessible surface: 643.299	Positive charged surface: 412.693	Negative charged surface: 230.606	Volume: 356.75
Hydrophobic surface: 440.777	Hydrophilic surface: 202.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.