MMsINC Database Search


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MMsINC code: MMs00016223

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

Oc1ccc(cc1)C(c1ccc(O)cc1)=C1C=CC(=O)C=C1

InChI:

InChI=1/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.055 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -4.73272	SlogP: 3.41209	Reactive groups: 1

Topological Properties
Globularity: 0.151579	Sterimol/B1: 2.6305	Sterimol/B2: 4.34874	Sterimol/B3: 4.57404
Sterimol/B4: 7.79345	Sterimol/L: 13.2181

Surface and Volume Properties
Accessible surface: 518.965	Positive charged surface: 282.377	Negative charged surface: 232.857	Volume: 279.375
Hydrophobic surface: 366.343	Hydrophilic surface: 152.622

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.