MMsINC Database Search


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MMsINC code: MMs02572886

Type: Neutral
Formula: C₂₃H₁₈O₇

SMILES:

O1c2c(cc(cc2)C)C(=O)C(OC(=O)c2cc(OC)cc(OC)c2)=C1c1occc1

InChI:

InChI=1/C23H18O7/c1-13-6-7-18-17(9-13)20(24)22(21(29-18)19-5-4-8-28-19)30-23(25)14-10-15(26-2)12-16(11-14)27-3/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.085 kcal/mol

Physical Properties
Molecular Weight: 406.39 g/mol	logS: -7.02483	SlogP: 4.40612	Reactive groups: 1

Topological Properties
Globularity: 0.0744175	Sterimol/B1: 2.42023	Sterimol/B2: 4.64891	Sterimol/B3: 4.81265
Sterimol/B4: 9.74466	Sterimol/L: 17.7544

Surface and Volume Properties
Accessible surface: 674.148	Positive charged surface: 429.249	Negative charged surface: 244.899	Volume: 369.125
Hydrophobic surface: 593.027	Hydrophilic surface: 81.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.