MMsINC Database Search


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MMsINC code: MMs02658425

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(O)c(O)cc1)c(OC)cc(OC)c2

InChI:

InChI=1/C18H16O7/c1-22-10-7-13(23-2)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)12(20)6-9/h4-8,19-20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.242 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -4.01176	SlogP: 2.7053	Reactive groups: 1

Topological Properties
Globularity: 0.0506944	Sterimol/B1: 2.40007	Sterimol/B2: 3.28741	Sterimol/B3: 3.86534
Sterimol/B4: 7.39458	Sterimol/L: 16.0727

Surface and Volume Properties
Accessible surface: 572.002	Positive charged surface: 427.736	Negative charged surface: 144.266	Volume: 307.375
Hydrophobic surface: 425.381	Hydrophilic surface: 146.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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.