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MMsINC code: MMs02206906

Type: Ionized
Formula: C₁₉H₁₈NO₅-

SMILES:

O(Cc1ccccc1)C(=O)CCC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C19H19NO5/c21-17(25-13-14-7-3-1-4-8-14)12-11-16(19(23)24)20-18(22)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8139 kcal/mol

Physical Properties
Molecular Weight: 340.355 g/mol	logS: -4.04706	SlogP: 1.3249	Reactive groups: 1

Topological Properties
Globularity: 0.0815362	Sterimol/B1: 3.41518	Sterimol/B2: 3.72415	Sterimol/B3: 4.0043
Sterimol/B4: 9.08472	Sterimol/L: 15.1074

Surface and Volume Properties
Accessible surface: 631.967	Positive charged surface: 334.951	Negative charged surface: 297.016	Volume: 322.75
Hydrophobic surface: 473.849	Hydrophilic surface: 158.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02206905
NANOSIN-ZINC04425296