MMsINC Database Search


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MMsINC code: MMs00631434

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC(=O)n1cc(c2c1cccc2)C(OC)=O)c1cc(ccc1C)C

InChI:

InChI=1/C20H19NO4/c1-13-8-9-14(2)18(10-13)25-12-19(22)21-11-16(20(23)24-3)15-6-4-5-7-17(15)21/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2561 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.81694	SlogP: 3.76394	Reactive groups: 0

Topological Properties
Globularity: 0.00868035	Sterimol/B1: 2.51271	Sterimol/B2: 2.52271	Sterimol/B3: 3.72531
Sterimol/B4: 8.89009	Sterimol/L: 15.9694

Surface and Volume Properties
Accessible surface: 618.818	Positive charged surface: 373.386	Negative charged surface: 239.434	Volume: 329
Hydrophobic surface: 536.541	Hydrophilic surface: 82.277

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.