MMsINC Database Search


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MMsINC code: MMs03032577

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

O1c2c(C=C(c3ccc(O)cc3O)C1=O)c(OC)c1CCC(Oc1c2)(CO)C

InChI:

InChI=1/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.736 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -4.43566	SlogP: 2.64197	Reactive groups: 0

Topological Properties
Globularity: 0.0603774	Sterimol/B1: 2.31531	Sterimol/B2: 5.0269	Sterimol/B3: 5.24256
Sterimol/B4: 5.25567	Sterimol/L: 18.4968

Surface and Volume Properties
Accessible surface: 615.703	Positive charged surface: 419.972	Negative charged surface: 195.731	Volume: 344.125
Hydrophobic surface: 397.133	Hydrophilic surface: 218.57

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.