MMsINC Database Search


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MMsINC code: MMs03801635

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

OC1C(O)C(O)c2c(c3c4c5c(cc3)cccc5ccc4c2)C1N

InChI:

InChI=1/C20H17NO3/c21-17-16-12-7-6-10-3-1-2-9-4-5-11(15(12)14(9)10)8-13(16)18(22)20(24)19(17)23/h1-8,17-20,22-24H,21H2/t17-,18-,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.015 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.64972	SlogP: 2.5436	Reactive groups: 0

Topological Properties
Globularity: 0.0392233	Sterimol/B1: 3.08736	Sterimol/B2: 3.37632	Sterimol/B3: 4.26489
Sterimol/B4: 5.80072	Sterimol/L: 14.8159

Surface and Volume Properties
Accessible surface: 500.476	Positive charged surface: 299.327	Negative charged surface: 173.306	Volume: 293.875
Hydrophobic surface: 342.866	Hydrophilic surface: 157.61

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.