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MMsINC code: MMs01189287

Type: Neutral
Formula: C₂₀H₂₀NO₃-

SMILES:

O(C)c1cc(ccc1)C(CC(=O)[O-])c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C20H21NO3/c1-3-21-13-18(16-9-4-5-10-19(16)21)17(12-20(22)23)14-7-6-8-15(11-14)24-2/h4-11,13,17H,3,12H2,1-2H3,(H,22,23)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1889 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -3.76208	SlogP: 3.2081	Reactive groups: 0

Topological Properties
Globularity: 0.382287	Sterimol/B1: 2.33651	Sterimol/B2: 4.39973	Sterimol/B3: 7.33519
Sterimol/B4: 8.32486	Sterimol/L: 12.9305

Surface and Volume Properties
Accessible surface: 581.952	Positive charged surface: 359.053	Negative charged surface: 220.677	Volume: 325.375
Hydrophobic surface: 456.723	Hydrophilic surface: 125.229

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01189288
COMGENEX-ZINC06705963