MMsINC Database Search


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MMsINC code: MMs02893469

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3155 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -4.02942	SlogP: 2.8323	Reactive groups: 1

Topological Properties
Globularity: 0.111213	Sterimol/B1: 2.43686	Sterimol/B2: 4.1682	Sterimol/B3: 5.00812
Sterimol/B4: 10.0042	Sterimol/L: 16.3236

Surface and Volume Properties
Accessible surface: 645.089	Positive charged surface: 409.86	Negative charged surface: 235.229	Volume: 361
Hydrophobic surface: 415.733	Hydrophilic surface: 229.356

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.