MMsINC Database Search


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MMsINC code: MMs03378581

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1C2C1c1c(C(O)C2O)c(c2c(c3c(cc2)cccc3)c1C)C

InChI:

InChI=1/C20H18O3/c1-9-12-8-7-11-5-3-4-6-13(11)14(12)10(2)16-15(9)17(21)18(22)20-19(16)23-20/h3-8,17-22H,1-2H3/t17-,18+,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.093 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -6.07084	SlogP: 3.64864	Reactive groups: 1

Topological Properties
Globularity: 0.0721383	Sterimol/B1: 2.09364	Sterimol/B2: 3.57549	Sterimol/B3: 3.70882
Sterimol/B4: 7.41395	Sterimol/L: 14.2638

Surface and Volume Properties
Accessible surface: 493.613	Positive charged surface: 284.764	Negative charged surface: 191.601	Volume: 291.5
Hydrophobic surface: 395.305	Hydrophilic surface: 98.308

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.