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MMsINC code: MMs03068098

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O(C)c1cc(c2[nH]c(-c3ccc(cc3)CC)c(c2c1)CC(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3519 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.56127	SlogP: 3.00666	Reactive groups: 0

Topological Properties
Globularity: 0.0381227	Sterimol/B1: 2.55029	Sterimol/B2: 3.96757	Sterimol/B3: 4.12883
Sterimol/B4: 6.93618	Sterimol/L: 18.2837

Surface and Volume Properties
Accessible surface: 585.809	Positive charged surface: 367.435	Negative charged surface: 213.918	Volume: 322.375
Hydrophobic surface: 468.493	Hydrophilic surface: 117.316

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

search links for this molecule:

Parent related molecule:

MMs03068097
PUBCHEM-ZINC03745920