MMsINC Database Search


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MMsINC code: MMs03067403

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O(CC)c1cc(ccc1)-c1[nH]c2c(cccc2CC)c1CC(=O)[O-]

InChI:

InChI=1/C20H21NO3/c1-3-13-7-6-10-16-17(12-18(22)23)20(21-19(13)16)14-8-5-9-15(11-14)24-4-2/h5-11,21H,3-4,12H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4209 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.41456	SlogP: 3.08834	Reactive groups: 0

Topological Properties
Globularity: 0.0954922	Sterimol/B1: 2.37308	Sterimol/B2: 2.54239	Sterimol/B3: 5.85632
Sterimol/B4: 8.69337	Sterimol/L: 16.4405

Surface and Volume Properties
Accessible surface: 593.339	Positive charged surface: 353.914	Negative charged surface: 234.446	Volume: 321.875
Hydrophobic surface: 458.783	Hydrophilic surface: 134.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03067402
PUBCHEM-ZINC03742490