MMsINC Database Search


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MMsINC code: MMs01750430

Type: Neutral
Formula: C₂₁H₁₄O₃

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H14O3/c22-17-10-11-18-19(13-17)24-20(21(18)23)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-13,22H/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.721 kcal/mol

Physical Properties
Molecular Weight: 314.34 g/mol	logS: -6.61292	SlogP: 4.6754	Reactive groups: 1

Topological Properties
Globularity: 0.00145378	Sterimol/B1: 2.17808	Sterimol/B2: 2.31119	Sterimol/B3: 3.4833
Sterimol/B4: 6.36929	Sterimol/L: 17.8483

Surface and Volume Properties
Accessible surface: 564.419	Positive charged surface: 279.193	Negative charged surface: 274.155	Volume: 301.875
Hydrophobic surface: 467.313	Hydrophilic surface: 97.106

Pharmacophoric Properties
Hydrogen bond donors: 1	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.