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MMsINC code: MMs01199517

Type: Neutral
Formula: C₂₀H₂₀NO₃-

SMILES:

O(C)c1ccccc1C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C20H21NO3/c1-3-13-7-6-9-15-17(12-21-20(13)15)16(11-19(22)23)14-8-4-5-10-18(14)24-2/h4-10,12,16,21H,3,11H2,1-2H3,(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7046 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -4.21655	SlogP: 3.01077	Reactive groups: 0

Topological Properties
Globularity: 0.197331	Sterimol/B1: 3.98557	Sterimol/B2: 4.52353	Sterimol/B3: 5.42958
Sterimol/B4: 5.4892	Sterimol/L: 13.9741

Surface and Volume Properties
Accessible surface: 561.889	Positive charged surface: 336.337	Negative charged surface: 221.245	Volume: 322.5
Hydrophobic surface: 431.338	Hydrophilic surface: 130.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01199518
COMGENEX-ZINC06740681