MMsINC Database Search


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MMsINC code: MMs00840742

Type: Ionized
Formula: C₁₉H₁₆NO₄-

SMILES:

O(C)c1cc(N2C(c3c(c(ccc3)C(=O)[O-])C2=O)CC=C)ccc1

InChI:

InChI=1/C19H17NO4/c1-3-6-16-14-9-5-10-15(19(22)23)17(14)18(21)20(16)12-7-4-8-13(11-12)24-2/h3-5,7-11,16H,1,6H2,2H3,(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1386 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -4.34311	SlogP: 2.4318	Reactive groups: 0

Topological Properties
Globularity: 0.0576673	Sterimol/B1: 3.1417	Sterimol/B2: 3.43051	Sterimol/B3: 5.34803
Sterimol/B4: 6.79298	Sterimol/L: 15.1256

Surface and Volume Properties
Accessible surface: 560.69	Positive charged surface: 318.038	Negative charged surface: 242.652	Volume: 307
Hydrophobic surface: 406.076	Hydrophilic surface: 154.614

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00840741
CHEMDIV-ZINC00211894