MMsINC Database Search


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MMsINC code: MMs01525979

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H23NO4/c1-14(2)15-8-10-16(11-9-15)20(23)25-13-19(22)21-12-17-6-4-5-7-18(17)24-3/h4-11,14H,12-13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9049 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.26182	SlogP: 3.5582	Reactive groups: 0

Topological Properties
Globularity: 0.0447393	Sterimol/B1: 2.99457	Sterimol/B2: 3.11323	Sterimol/B3: 5.06898
Sterimol/B4: 6.39724	Sterimol/L: 20.4883

Surface and Volume Properties
Accessible surface: 656.153	Positive charged surface: 440.29	Negative charged surface: 215.863	Volume: 342.625
Hydrophobic surface: 522.922	Hydrophilic surface: 133.231

Pharmacophoric Properties
Hydrogen bond donors: 1	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.