MMsINC Database Search


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MMsINC code: MMs03459287

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

O1C2=CC(=O)C=CC2=C(O)C(c2oc3c(c2)cccc3)=C1C

InChI:

InChI=1/C18H12O4/c1-10-17(16-8-11-4-2-3-5-14(11)22-16)18(20)13-7-6-12(19)9-15(13)21-10/h2-9,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1877 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -5.78179	SlogP: 4.0289	Reactive groups: 1

Topological Properties
Globularity: 0.0483585	Sterimol/B1: 2.22673	Sterimol/B2: 2.9347	Sterimol/B3: 4.09637
Sterimol/B4: 6.81069	Sterimol/L: 16.4222

Surface and Volume Properties
Accessible surface: 512.169	Positive charged surface: 266.121	Negative charged surface: 234.526	Volume: 268.125
Hydrophobic surface: 421.637	Hydrophilic surface: 90.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.