MMsINC Database Search


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MMsINC code: MMs00756671

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

O1c2cc(OCc3ccccc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C20H14O3/c21-20-18-9-5-4-8-16(18)17-11-10-15(12-19(17)23-20)22-13-14-6-2-1-3-7-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.917 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -6.50984	SlogP: 4.7316	Reactive groups: 0

Topological Properties
Globularity: 0.034343	Sterimol/B1: 3.56026	Sterimol/B2: 3.67724	Sterimol/B3: 4.31352
Sterimol/B4: 4.64909	Sterimol/L: 18.3553

Surface and Volume Properties
Accessible surface: 549.41	Positive charged surface: 277.833	Negative charged surface: 260.514	Volume: 291.125
Hydrophobic surface: 478.138	Hydrophilic surface: 71.272

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.