MMsINC Database Search


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MMsINC code: MMs03523125

Type: Neutral
Formula: C₂₃H₁₆O₆

SMILES:

Oc1c2c(cc(O)c1)C(=O)c1c(C2=O)c(O)c2CCc3c(-c2c1)c(O)cc(c3)C

InChI:

InChI=1/C23H16O6/c1-9-4-10-2-3-12-13(18(10)16(25)5-9)8-15-20(22(12)28)23(29)19-14(21(15)27)6-11(24)7-17(19)26/h4-8,24-26,28H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.683 kcal/mol

Physical Properties
Molecular Weight: 388.375 g/mol	logS: -5.86985	SlogP: 3.35836	Reactive groups: 0

Topological Properties
Globularity: 0.0195833	Sterimol/B1: 2.90372	Sterimol/B2: 3.03399	Sterimol/B3: 3.20906
Sterimol/B4: 6.28298	Sterimol/L: 17.5985

Surface and Volume Properties
Accessible surface: 593.771	Positive charged surface: 358.864	Negative charged surface: 226.011	Volume: 337.375
Hydrophobic surface: 368.908	Hydrophilic surface: 224.863

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.