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MMsINC code: MMs03139272

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(c1c(cccc1C)C)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C18H19NO4/c1-12-4-3-5-13(2)18(12)23-15-8-6-14(7-9-15)19-16(20)10-11-17(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9604 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.71075	SlogP: 2.56434	Reactive groups: 0

Topological Properties
Globularity: 0.0717371	Sterimol/B1: 2.30343	Sterimol/B2: 3.81743	Sterimol/B3: 4.34763
Sterimol/B4: 7.37575	Sterimol/L: 18.6707

Surface and Volume Properties
Accessible surface: 578.217	Positive charged surface: 330.421	Negative charged surface: 247.796	Volume: 303.75
Hydrophobic surface: 438.139	Hydrophilic surface: 140.078

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03139271
PUBCHEM-ZINC04593194