MMsINC Database Search


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MMsINC code: MMs00487780

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1cc(ccc1)C)CC(=O)[O-]

InChI:

InChI=1/C18H19NO4/c1-12-4-3-5-14(10-12)18(22)19-16(11-17(20)21)13-6-8-15(23-2)9-7-13/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6925 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.96142	SlogP: 1.71022	Reactive groups: 0

Topological Properties
Globularity: 0.126874	Sterimol/B1: 2.8892	Sterimol/B2: 3.03566	Sterimol/B3: 5.24252
Sterimol/B4: 9.10433	Sterimol/L: 15.221

Surface and Volume Properties
Accessible surface: 569.678	Positive charged surface: 347.68	Negative charged surface: 221.998	Volume: 302.75
Hydrophobic surface: 452.795	Hydrophilic surface: 116.883

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:

MMs00487779
CHEMBLOCK-ZINC00037033