MMsINC Database Search


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MMsINC code: MMs00504950

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1ccc(-n2c3c(cc(OC)cc3)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C20H21NO4/c1-5-25-20(22)19-13(2)21(14-6-8-15(23-3)9-7-14)18-11-10-16(24-4)12-17(18)19/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.772 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.51574	SlogP: 4.13282	Reactive groups: 0

Topological Properties
Globularity: 0.0595295	Sterimol/B1: 2.19324	Sterimol/B2: 2.82529	Sterimol/B3: 4.73105
Sterimol/B4: 10.6247	Sterimol/L: 17.4305

Surface and Volume Properties
Accessible surface: 622.017	Positive charged surface: 427.74	Negative charged surface: 188.577	Volume: 331.875
Hydrophobic surface: 543.24	Hydrophilic surface: 78.777

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.