MMsINC Database Search


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MMsINC code: MMs00533048

Type: Ionized
Formula: C₁₈H₁₄NO₅-

SMILES:

O(C)c1ccc(cc1)C(N1C(=O)c2c(cccc2)C1=O)CC(=O)[O-]

InChI:

InChI=1/C18H15NO5/c1-24-12-8-6-11(7-9-12)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18(19)23/h2-9,15H,10H2,1H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8377 kcal/mol

Physical Properties
Molecular Weight: 324.312 g/mol	logS: -3.89122	SlogP: 1.268	Reactive groups: 0

Topological Properties
Globularity: 0.155696	Sterimol/B1: 2.60645	Sterimol/B2: 4.02496	Sterimol/B3: 4.2574
Sterimol/B4: 8.50851	Sterimol/L: 14.825

Surface and Volume Properties
Accessible surface: 535.647	Positive charged surface: 299.794	Negative charged surface: 235.853	Volume: 294.25
Hydrophobic surface: 392.521	Hydrophilic surface: 143.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00533047
CHEMBLOCK-ZINC02586686