MMsINC Database Search


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MMsINC code: MMs00324800

Type: Ionized
Formula: C₁₉H₁₆NO₄-

SMILES:

O=C1N(C(=O)CC1Cc1ccc(cc1)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H17NO4/c1-12-2-4-13(5-3-12)10-15-11-17(21)20(18(15)22)16-8-6-14(7-9-16)19(23)24/h2-9,15H,10-11H2,1H3,(H,23,24)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5996 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -4.18867	SlogP: 1.48069	Reactive groups: 0

Topological Properties
Globularity: 0.032631	Sterimol/B1: 3.14337	Sterimol/B2: 3.18439	Sterimol/B3: 3.24446
Sterimol/B4: 7.5895	Sterimol/L: 16.8039

Surface and Volume Properties
Accessible surface: 562.049	Positive charged surface: 285.804	Negative charged surface: 276.245	Volume: 303.375
Hydrophobic surface: 411.266	Hydrophilic surface: 150.783

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

search links for this molecule:

Parent related molecule:

MMs00324799
ASINEX-ZINC04313957