MMsINC Database Search


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MMsINC code: MMs03380305

Type: Neutral
Formula: C₂₁H₁₈O₆

SMILES:

O1C(=O)C(=CC1C\C(=C/COc1c2OC(=O)C=Cc2cc2c1occ2)\C)C

InChI:

InChI=1/C21H18O6/c1-12(9-16-10-13(2)21(23)26-16)5-7-25-20-18-15(6-8-24-18)11-14-3-4-17(22)27-19(14)20/h3-6,8,10-11,16H,7,9H2,1-2H3/b12-5+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8911 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -6.06463	SlogP: 3.9519	Reactive groups: 0

Topological Properties
Globularity: 0.0443835	Sterimol/B1: 2.45469	Sterimol/B2: 5.00457	Sterimol/B3: 5.94445
Sterimol/B4: 6.01753	Sterimol/L: 17.8171

Surface and Volume Properties
Accessible surface: 633.312	Positive charged surface: 349.594	Negative charged surface: 277.486	Volume: 338.125
Hydrophobic surface: 477.03	Hydrophilic surface: 156.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.