MMsINC Database Search


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MMsINC code: MMs03211137

Type: Ionized
Formula: C₂₁H₂₀NO₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1c2c(n(CCCC)c1C)cccc2

InChI:

InChI=1/C21H21NO3/c1-3-4-13-22-14(2)19(17-11-7-8-12-18(17)22)20(23)15-9-5-6-10-16(15)21(24)25/h5-12H,3-4,13H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3733 kcal/mol

Physical Properties
Molecular Weight: 334.395 g/mol	logS: -5.22904	SlogP: 3.61072	Reactive groups: 0

Topological Properties
Globularity: 0.0962685	Sterimol/B1: 3.12519	Sterimol/B2: 4.34722	Sterimol/B3: 5.71756
Sterimol/B4: 6.21644	Sterimol/L: 17.0124

Surface and Volume Properties
Accessible surface: 582.629	Positive charged surface: 328.775	Negative charged surface: 251.079	Volume: 334.25
Hydrophobic surface: 470.175	Hydrophilic surface: 112.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03211136
PUBCHEM-ZINC05139139