MMsINC Database Search


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MMsINC code: MMs00296819

Type: Neutral
Formula: C₂₂H₁₆O₆

SMILES:

Oc1c2c3c(c(c1)C)c(O)cc1c3-c3c(C(=O)C1(C)C)c(O)cc(O)c3C2=O

InChI:

InChI=1/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,23-26H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.117 kcal/mol

Physical Properties
Molecular Weight: 376.364 g/mol	logS: -6.03489	SlogP: 3.65592	Reactive groups: 0

Topological Properties
Globularity: 0.0568542	Sterimol/B1: 3.57927	Sterimol/B2: 3.65079	Sterimol/B3: 4.53231
Sterimol/B4: 6.91777	Sterimol/L: 13.8885

Surface and Volume Properties
Accessible surface: 535.785	Positive charged surface: 331.896	Negative charged surface: 184.992	Volume: 323.5
Hydrophobic surface: 298.381	Hydrophilic surface: 237.404

Pharmacophoric Properties
Hydrogen bond donors: 4	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.