MMsINC Database Search


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MMsINC code: MMs01546371

Type: Neutral
Formula: C₁₈H₁₁O₅+

SMILES:

[o+]1c2c(cc3c1cc(O)cc3)C(Oc1cc(O)ccc1C=C2)=O

InChI:

InChI=1/C18H10O5/c19-12-4-1-10-3-6-15-14(18(21)23-16(10)8-12)7-11-2-5-13(20)9-17(11)22-15/h1-9H,(H-,19,20,21)/p+1/b6-3-,10-3-,15-6+,18-14?

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.238 kcal/mol

Physical Properties
Molecular Weight: 307.281 g/mol	logS: -5.24932	SlogP: 3.8281	Reactive groups: 0

Topological Properties
Globularity: 0.0668033	Sterimol/B1: 2.54588	Sterimol/B2: 3.25197	Sterimol/B3: 4.49085
Sterimol/B4: 5.63277	Sterimol/L: 15.8403

Surface and Volume Properties
Accessible surface: 507.93	Positive charged surface: 280.856	Negative charged surface: 221.538	Volume: 267.5
Hydrophobic surface: 338.283	Hydrophilic surface: 169.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.