MMsINC Database Search


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MMsINC code: MMs03413581

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

O1C2C1c1c(c3c4c5c(cc3)cccc5ccc4c1)C(O)C2O

InChI:

InChI=1/C20H14O3/c21-17-16-12-7-6-10-3-1-2-9-4-5-11(15(12)14(9)10)8-13(16)19-20(23-19)18(17)22/h1-8,17-22H/t17-,18+,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.528 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -6.45238	SlogP: 3.6228	Reactive groups: 1

Topological Properties
Globularity: 0.0569035	Sterimol/B1: 3.64338	Sterimol/B2: 3.72538	Sterimol/B3: 4.09041
Sterimol/B4: 6.05031	Sterimol/L: 14.0476

Surface and Volume Properties
Accessible surface: 487.784	Positive charged surface: 263.36	Negative charged surface: 193.125	Volume: 278.375
Hydrophobic surface: 388.078	Hydrophilic surface: 99.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.