MMsINC Database Search


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MMsINC code: MMs00780339

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)c2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C18H19NO4/c1-18(2,3)12-6-4-11(5-7-12)16(21)19-15-9-8-13(20)10-14(15)17(22)23/h4-10,20H,1-3H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1168 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -5.24235	SlogP: 2.3055	Reactive groups: 0

Topological Properties
Globularity: 0.0325054	Sterimol/B1: 2.13614	Sterimol/B2: 4.30788	Sterimol/B3: 4.85629
Sterimol/B4: 5.05635	Sterimol/L: 17.2954

Surface and Volume Properties
Accessible surface: 548.982	Positive charged surface: 311.817	Negative charged surface: 237.165	Volume: 302.5
Hydrophobic surface: 348.455	Hydrophilic surface: 200.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00780338
CHEMBRIDGE-ZINC04725058