MMsINC Database Search


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MMsINC code: MMs00584660

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

O1c2cc(OCc3cc(ccc3)C)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C21H16O3/c1-14-5-4-6-15(11-14)13-23-16-9-10-18-17-7-2-3-8-19(17)21(22)24-20(18)12-16/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.536 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -6.98376	SlogP: 5.04002	Reactive groups: 0

Topological Properties
Globularity: 0.0478721	Sterimol/B1: 2.15841	Sterimol/B2: 4.01618	Sterimol/B3: 4.80434
Sterimol/B4: 5.62635	Sterimol/L: 18.3381

Surface and Volume Properties
Accessible surface: 572.393	Positive charged surface: 302.315	Negative charged surface: 260.307	Volume: 307.25
Hydrophobic surface: 502.09	Hydrophilic surface: 70.303

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.