MMsINC Database Search


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MMsINC code: MMs00774448

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(CCC)c1ccc(cc1)C(O\N=C(/CC)\c1ccc(cc1)C)=O

InChI:

InChI=1/C20H23NO3/c1-4-14-23-18-12-10-17(11-13-18)20(22)24-21-19(5-2)16-8-6-15(3)7-9-16/h6-13H,4-5,14H2,1-3H3/b21-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.316 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.24343	SlogP: 4.75492	Reactive groups: 0

Topological Properties
Globularity: 0.0119708	Sterimol/B1: 2.43191	Sterimol/B2: 3.34502	Sterimol/B3: 3.35486
Sterimol/B4: 6.58075	Sterimol/L: 21.2433

Surface and Volume Properties
Accessible surface: 645.364	Positive charged surface: 397.637	Negative charged surface: 247.727	Volume: 334.375
Hydrophobic surface: 545.43	Hydrophilic surface: 99.934

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.