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MMsINC code: MMs01001187

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O(CCCn1cc(c2c1cccc2)C(=O)[O-])c1cc(ccc1C)C

InChI:

InChI=1/C20H21NO3/c1-14-8-9-15(2)19(12-14)24-11-5-10-21-13-17(20(22)23)16-6-3-4-7-18(16)21/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7537 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -4.47952	SlogP: 3.35714	Reactive groups: 0

Topological Properties
Globularity: 0.0991055	Sterimol/B1: 2.31085	Sterimol/B2: 3.21777	Sterimol/B3: 6.08646
Sterimol/B4: 6.5663	Sterimol/L: 17.3482

Surface and Volume Properties
Accessible surface: 610.71	Positive charged surface: 349.727	Negative charged surface: 255.521	Volume: 323.875
Hydrophobic surface: 504.998	Hydrophilic surface: 105.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01001186
CHEMDIV-ZINC06721558