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MMsINC code: MMs01528838

Type: Ionized
Formula: C₂₀H₂₀NO₄-

SMILES:

O(CC(=O)N1Cc2c(CC1C(=O)[O-])cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C20H21NO4/c1-13-7-14(2)9-17(8-13)25-12-19(22)21-11-16-6-4-3-5-15(16)10-18(21)20(23)24/h3-9,18H,10-12H2,1-2H3,(H,23,24)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.163 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -4.65774	SlogP: 1.65201	Reactive groups: 0

Topological Properties
Globularity: 0.0507905	Sterimol/B1: 2.532	Sterimol/B2: 3.23359	Sterimol/B3: 3.93396
Sterimol/B4: 8.77946	Sterimol/L: 16.5616

Surface and Volume Properties
Accessible surface: 613.07	Positive charged surface: 350.691	Negative charged surface: 262.379	Volume: 329.25
Hydrophobic surface: 498.183	Hydrophilic surface: 114.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01528837
ENAMINE-ZINC03887672