MMsINC Database Search


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MMsINC code: MMs02664189

Type: Neutral
Formula: C₂₁H₁₄O₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)c1cc2cc(O)ccc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.516 kcal/mol

Physical Properties
Molecular Weight: 314.34 g/mol	logS: -6.89275	SlogP: 4.9178	Reactive groups: 0

Topological Properties
Globularity: 0.0637993	Sterimol/B1: 2.98417	Sterimol/B2: 3.09629	Sterimol/B3: 4.83158
Sterimol/B4: 6.87329	Sterimol/L: 16.8633

Surface and Volume Properties
Accessible surface: 569.807	Positive charged surface: 286.718	Negative charged surface: 258.928	Volume: 299.875
Hydrophobic surface: 495.989	Hydrophilic surface: 73.818

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.