MMsINC Database Search


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MMsINC code: MMs01802838

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O1N=C(\C(=C/c2ccc(OCCCCC)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C21H21NO3/c1-2-3-7-14-24-18-12-10-16(11-13-18)15-19-20(22-25-21(19)23)17-8-5-4-6-9-17/h4-6,8-13,15H,2-3,7,14H2,1H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.453 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -6.66681	SlogP: 4.6001	Reactive groups: 0

Topological Properties
Globularity: 0.0456738	Sterimol/B1: 2.96751	Sterimol/B2: 4.02296	Sterimol/B3: 4.3889
Sterimol/B4: 5.82945	Sterimol/L: 18.3885

Surface and Volume Properties
Accessible surface: 580.496	Positive charged surface: 366.12	Negative charged surface: 214.376	Volume: 331.875
Hydrophobic surface: 466.733	Hydrophilic surface: 113.763

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.