MMsINC Database Search


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MMsINC code: MMs01718280

Type: Tautomer
Formula: C₂₂H₂₃NO₃

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H23NO3/c24-19-6-7-20-18(13-22(25)26-21(20)14-19)15-23-10-8-17(9-11-23)12-16-4-2-1-3-5-16/h1-7,13-14,17,24H,8-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4859 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -5.08806	SlogP: 3.64927	Reactive groups: 0

Topological Properties
Globularity: 0.113958	Sterimol/B1: 3.6623	Sterimol/B2: 3.89852	Sterimol/B3: 4.06218
Sterimol/B4: 7.82927	Sterimol/L: 14.8419

Surface and Volume Properties
Accessible surface: 603.154	Positive charged surface: 381.051	Negative charged surface: 222.103	Volume: 341.125
Hydrophobic surface: 479.36	Hydrophilic surface: 123.794

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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Parent related molecule:

MMs01718279
ENAMINE-ZINC07002250