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MMsINC code: MMs00912343

Type: Ionized
Formula: C₂₀H₁₉NO₄-2

SMILES:

O=C([O-])c1cc2c3cc(ccc3n(c2cc1)CCCCCC)C(=O)[O-]

InChI:

InChI=1/C20H21NO4/c1-2-3-4-5-10-21-17-8-6-13(19(22)23)11-15(17)16-12-14(20(24)25)7-9-18(16)21/h6-9,11-12H,2-5,10H2,1H3,(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0698 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.94981	SlogP: 2.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0496345	Sterimol/B1: 2.12146	Sterimol/B2: 4.41386	Sterimol/B3: 7.18009
Sterimol/B4: 7.18457	Sterimol/L: 16.4095

Surface and Volume Properties
Accessible surface: 603.003	Positive charged surface: 314.533	Negative charged surface: 277.727	Volume: 324.875
Hydrophobic surface: 401.629	Hydrophilic surface: 201.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00912342
CHEMDIV-ZINC03633933