MMsINC Database Search


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MMsINC code: MMs02227322

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

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

InChI:

InChI=1/C21H24O7/c1-11(2)9-17(25)28-16(7-8-21(3,4)27)12-10-15(24)18-13(22)5-6-14(23)19(18)20(12)26/h5-6,9-10,16,22-23,27H,7-8H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.748 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -4.35567	SlogP: 2.8323	Reactive groups: 1

Topological Properties
Globularity: 0.145981	Sterimol/B1: 3.66775	Sterimol/B2: 4.29273	Sterimol/B3: 5.79816
Sterimol/B4: 8.75191	Sterimol/L: 15.9275

Surface and Volume Properties
Accessible surface: 650.653	Positive charged surface: 408.518	Negative charged surface: 242.135	Volume: 362.5
Hydrophobic surface: 419.448	Hydrophilic surface: 231.205

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.