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MMsINC code: MMs02690634

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(c1cc(C)c(cc1)C)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C18H19NO4/c1-12-3-6-16(11-13(12)2)23-15-7-4-14(5-8-15)19-17(20)9-10-18(21)22/h3-8,11H,9-10H2,1-2H3,(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)=53.5921 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -4.33765	SlogP: 2.56434	Reactive groups: 0

Topological Properties
Globularity: 0.046914	Sterimol/B1: 2.1651	Sterimol/B2: 2.86959	Sterimol/B3: 4.61132
Sterimol/B4: 6.62642	Sterimol/L: 19.2966

Surface and Volume Properties
Accessible surface: 587.937	Positive charged surface: 335.669	Negative charged surface: 252.268	Volume: 303.875
Hydrophobic surface: 445.309	Hydrophilic surface: 142.628

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

search links for this molecule:

Parent related molecule:

MMs02690633
PUBCHEM-ZINC00482421