MMsINC Database Search


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MMsINC code: MMs02228221

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

O(C(=O)c1c(cc(O)cc1O)C)c1cc(CO)c(CO)c(O)c1CC=C(C)C

InChI:

InChI=1/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.098 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -4.24801	SlogP: 3.35709	Reactive groups: 0

Topological Properties
Globularity: 0.0862431	Sterimol/B1: 3.53079	Sterimol/B2: 3.81387	Sterimol/B3: 4.04074
Sterimol/B4: 9.74132	Sterimol/L: 15.9031

Surface and Volume Properties
Accessible surface: 646.923	Positive charged surface: 428.625	Negative charged surface: 218.298	Volume: 365.125
Hydrophobic surface: 396.141	Hydrophilic surface: 250.782

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.