MMsINC Database Search


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MMsINC code: MMs01725361

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O1Cc2c(cccc2)/C(/c2cc(ccc12)CC(O)=O)=C\CCN(C)C

InChI:

InChI=1/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.314 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -3.62521	SlogP: 3.67316	Reactive groups: 0

Topological Properties
Globularity: 0.150163	Sterimol/B1: 2.41785	Sterimol/B2: 3.43819	Sterimol/B3: 5.9449
Sterimol/B4: 8.49903	Sterimol/L: 15.0095

Surface and Volume Properties
Accessible surface: 607.958	Positive charged surface: 443.553	Negative charged surface: 164.405	Volume: 337.875
Hydrophobic surface: 485.81	Hydrophilic surface: 122.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.