MMsINC Database Search


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MMsINC code: MMs02091176

Type: Neutral
Formula: C₁₉H₁₂O₄

SMILES:

O1c2c(ccc3c2cccc3)C(=O)C=C1c1cc(O)c(O)cc1

InChI:

InChI=1/C19H12O4/c20-15-8-6-12(9-17(15)22)18-10-16(21)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10,20,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9676 kcal/mol

Physical Properties
Molecular Weight: 304.301 g/mol	logS: -5.70247	SlogP: 3.8672	Reactive groups: 1

Topological Properties
Globularity: 0.00253663	Sterimol/B1: 2.18435	Sterimol/B2: 2.24836	Sterimol/B3: 3.00154
Sterimol/B4: 8.01115	Sterimol/L: 15.2771

Surface and Volume Properties
Accessible surface: 520.39	Positive charged surface: 263.508	Negative charged surface: 245.811	Volume: 277.125
Hydrophobic surface: 379.907	Hydrophilic surface: 140.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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.