MMsINC Database Search


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MMsINC code: MMs01553659

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1ccc(cc1C)C)C

InChI:

InChI=1/C20H23NO4/c1-13-5-10-18(14(2)11-13)20(23)25-15(3)19(22)21-12-16-6-8-17(24-4)9-7-16/h5-11,15H,12H2,1-4H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3727 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.03251	SlogP: 3.44014	Reactive groups: 0

Topological Properties
Globularity: 0.0386782	Sterimol/B1: 2.9837	Sterimol/B2: 3.03495	Sterimol/B3: 4.68196
Sterimol/B4: 5.69674	Sterimol/L: 21.3594

Surface and Volume Properties
Accessible surface: 652.577	Positive charged surface: 428.419	Negative charged surface: 224.158	Volume: 340.375
Hydrophobic surface: 555.446	Hydrophilic surface: 97.131

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.