MMsINC Database Search


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MMsINC code: MMs03941182

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

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

InChI:

InChI=1/C22H27NO3/c1-5-6-15-25-21-13-11-20(12-14-21)22(24)26-23-17(4)19-9-7-18(8-10-19)16(2)3/h7-14,16H,5-6,15H2,1-4H3/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.713 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -6.58732	SlogP: 5.5699	Reactive groups: 0

Topological Properties
Globularity: 0.0121074	Sterimol/B1: 2.68582	Sterimol/B2: 3.62278	Sterimol/B3: 3.62541
Sterimol/B4: 6.4018	Sterimol/L: 23.3846

Surface and Volume Properties
Accessible surface: 701.633	Positive charged surface: 454.97	Negative charged surface: 246.663	Volume: 370.5
Hydrophobic surface: 577.955	Hydrophilic surface: 123.678

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.