MMsINC Database Search


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MMsINC code: MMs00605915

Type: Neutral
Formula: C₂₁H₁₄O₃

SMILES:

O=C1c2c(cc(cc2)C(OCc2ccccc2)=O)-c2c1cccc2

InChI:

InChI=1/C21H14O3/c22-20-17-9-5-4-8-16(17)19-12-15(10-11-18(19)20)21(23)24-13-14-6-2-1-3-7-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2517 kcal/mol

Physical Properties
Molecular Weight: 314.34 g/mol	logS: -6.3882	SlogP: 4.5214	Reactive groups: 0

Topological Properties
Globularity: 0.029864	Sterimol/B1: 3.61719	Sterimol/B2: 3.61814	Sterimol/B3: 4.16944
Sterimol/B4: 4.82758	Sterimol/L: 18.7944

Surface and Volume Properties
Accessible surface: 578.917	Positive charged surface: 294.649	Negative charged surface: 272.064	Volume: 301.875
Hydrophobic surface: 490.206	Hydrophilic surface: 88.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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.