MMsINC Database Search


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MMsINC code: MMs02457629

Type: Ionized
Formula: C₁₈H₁₄NO₅-

SMILES:

O(CCOc1ccccc1)c1cc2NC=C(C(=O)[O-])C(=O)c2cc1

InChI:

InChI=1/C18H15NO5/c20-17-14-7-6-13(10-16(14)19-11-15(17)18(21)22)24-9-8-23-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6968 kcal/mol

Physical Properties
Molecular Weight: 324.312 g/mol	logS: -4.06864	SlogP: 1.3864	Reactive groups: 1

Topological Properties
Globularity: 0.0333956	Sterimol/B1: 2.91083	Sterimol/B2: 3.17612	Sterimol/B3: 3.32026
Sterimol/B4: 5.28847	Sterimol/L: 19.4336

Surface and Volume Properties
Accessible surface: 574.74	Positive charged surface: 310.929	Negative charged surface: 263.811	Volume: 295.5
Hydrophobic surface: 413.88	Hydrophilic surface: 160.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02457628
NCID-ZINC05386327