MMsINC Database Search


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MMsINC code: MMs03941184

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

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

InChI:

InChI=1/C21H25NO3/c1-5-14-24-20-12-10-19(11-13-20)21(23)25-22-16(4)18-8-6-17(7-9-18)15(2)3/h6-13,15H,5,14H2,1-4H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.655 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -6.0721	SlogP: 5.1798	Reactive groups: 0

Topological Properties
Globularity: 0.0136489	Sterimol/B1: 2.31331	Sterimol/B2: 3.62372	Sterimol/B3: 3.62549
Sterimol/B4: 6.66116	Sterimol/L: 22.4297

Surface and Volume Properties
Accessible surface: 675.949	Positive charged surface: 429.767	Negative charged surface: 246.183	Volume: 353.625
Hydrophobic surface: 552.013	Hydrophilic surface: 123.936

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.