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MMsINC code: MMs01216840

Type: Neutral
Formula: C₂₀H₂₀NO₃-

SMILES:

O(C)c1cc(ccc1)C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C20H21NO3/c1-3-13-6-5-9-16-18(12-21-20(13)16)17(11-19(22)23)14-7-4-8-15(10-14)24-2/h4-10,12,17,21H,3,11H2,1-2H3,(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)=53.7416 kcal/mol

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

Topological Properties
Globularity: 0.172623	Sterimol/B1: 2.98594	Sterimol/B2: 5.68486	Sterimol/B3: 5.72167
Sterimol/B4: 6.27028	Sterimol/L: 14.9004

Surface and Volume Properties
Accessible surface: 584.676	Positive charged surface: 357.969	Negative charged surface: 223.637	Volume: 322.375
Hydrophobic surface: 434.207	Hydrophilic surface: 150.469

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

MMs01216841
COMGENEX-ZINC06838957