MMsINC Database Search


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MMsINC code: MMs01276259

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCCC)c1ccc(cc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9577 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.80166	SlogP: 3.6051	Reactive groups: 0

Topological Properties
Globularity: 0.0178464	Sterimol/B1: 2.51877	Sterimol/B2: 3.6177	Sterimol/B3: 3.61828
Sterimol/B4: 7.05725	Sterimol/L: 23.3756

Surface and Volume Properties
Accessible surface: 676.952	Positive charged surface: 437.63	Negative charged surface: 239.322	Volume: 345.75
Hydrophobic surface: 554.322	Hydrophilic surface: 122.63

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.