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MMsINC code: MMs01191596

Type: Ionized
Formula: C₂₀H₁₈NO₄-

SMILES:

O1c2cc(ccc2OC1)C(CC(=O)[O-])c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C20H19NO4/c1-2-21-11-16(14-5-3-4-6-17(14)21)15(10-20(22)23)13-7-8-18-19(9-13)25-12-24-18/h3-9,11,15H,2,10,12H2,1H3,(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3173 kcal/mol

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -3.6668	SlogP: 2.9282	Reactive groups: 0

Topological Properties
Globularity: 0.366182	Sterimol/B1: 2.49561	Sterimol/B2: 2.6945	Sterimol/B3: 7.09509
Sterimol/B4: 8.57623	Sterimol/L: 13.084

Surface and Volume Properties
Accessible surface: 573.648	Positive charged surface: 340.6	Negative charged surface: 231.11	Volume: 318.25
Hydrophobic surface: 403.284	Hydrophilic surface: 170.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01191595
COMGENEX-ZINC06711884