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MMsINC code: MMs03163212

Type: Ionized
Formula: C₁₈H₂₀NO₄-

SMILES:

OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C18H21NO4/c1-13(17(21)22)19-16(20)15-7-5-14(6-8-15)9-12-18(23)10-3-2-4-11-18/h5-8,13,23H,2-4,10-11H2,1H3,(H,19,20)(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4176 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -4.28491	SlogP: 0.601508	Reactive groups: 0

Topological Properties
Globularity: 0.0550559	Sterimol/B1: 3.48191	Sterimol/B2: 3.80716	Sterimol/B3: 4.44854
Sterimol/B4: 4.76098	Sterimol/L: 18.1374

Surface and Volume Properties
Accessible surface: 596.602	Positive charged surface: 358.911	Negative charged surface: 237.691	Volume: 309.5
Hydrophobic surface: 414.699	Hydrophilic surface: 181.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03163211
PUBCHEM-ZINC04723487