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MMsINC code: MMs03070209

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O(CC)c1cc2c([nH]c(-c3cc(ccc3C)C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C20H21NO3/c1-4-24-14-7-8-18-16(10-14)17(11-19(22)23)20(21-18)15-9-12(2)5-6-13(15)3/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)=62.2237 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.68671	SlogP: 3.14281	Reactive groups: 0

Topological Properties
Globularity: 0.0643686	Sterimol/B1: 3.63702	Sterimol/B2: 3.94794	Sterimol/B3: 4.7839
Sterimol/B4: 5.41491	Sterimol/L: 17.4718

Surface and Volume Properties
Accessible surface: 582.956	Positive charged surface: 350.629	Negative charged surface: 228.012	Volume: 323.125
Hydrophobic surface: 468.117	Hydrophilic surface: 114.839

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

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Parent related molecule:

MMs03070208
PUBCHEM-ZINC03752445