MMsINC Database Search


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MMsINC code: MMs01737419

Type: Neutral
Formula: C₁₈H₁₀O₅

SMILES:

O1c2c(C=C(C3=CC(Oc4c3ccc(O)c4)=O)C1=O)cccc2

InChI:

InChI=1/C18H10O5/c19-11-5-6-12-13(9-17(20)22-16(12)8-11)14-7-10-3-1-2-4-15(10)23-18(14)21/h1-9,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.938 kcal/mol

Physical Properties
Molecular Weight: 306.273 g/mol	logS: -5.60869	SlogP: 2.6972	Reactive groups: 0

Topological Properties
Globularity: 0.0767267	Sterimol/B1: 2.48106	Sterimol/B2: 4.52556	Sterimol/B3: 4.80774
Sterimol/B4: 5.85755	Sterimol/L: 14.8254

Surface and Volume Properties
Accessible surface: 506.311	Positive charged surface: 261.07	Negative charged surface: 245.241	Volume: 268.375
Hydrophobic surface: 341.477	Hydrophilic surface: 164.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.