MMsINC Database Search


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MMsINC code: MMs00138914

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.995 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -6.6355	SlogP: 4.25	Reactive groups: 0

Topological Properties
Globularity: 0.0237028	Sterimol/B1: 2.27984	Sterimol/B2: 4.79895	Sterimol/B3: 4.89736
Sterimol/B4: 5.93779	Sterimol/L: 18.1501

Surface and Volume Properties
Accessible surface: 605.734	Positive charged surface: 418.574	Negative charged surface: 187.16	Volume: 329.75
Hydrophobic surface: 465.72	Hydrophilic surface: 140.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.