MMsINC Database Search


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MMsINC code: MMs01445545

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C20H21NO4/c1-12-8-9-17(10-13(12)2)20(24)25-15(4)19(23)21-18-7-5-6-16(11-18)14(3)22/h5-11,15H,1-4H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7844 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.35036	SlogP: 3.69004	Reactive groups: 0

Topological Properties
Globularity: 0.0336761	Sterimol/B1: 2.61244	Sterimol/B2: 3.66287	Sterimol/B3: 4.3779
Sterimol/B4: 7.40979	Sterimol/L: 17.806

Surface and Volume Properties
Accessible surface: 630.03	Positive charged surface: 363.145	Negative charged surface: 266.885	Volume: 336.125
Hydrophobic surface: 501.814	Hydrophilic surface: 128.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.