MMsINC Database Search


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MMsINC code: MMs03077364

Type: Ionized
Formula: C₁₈H₁₂NO₅-

SMILES:

Oc1c2nc(ccc2ccc1C(=O)[O-])\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/p-1/b5-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0762 kcal/mol

Physical Properties
Molecular Weight: 322.296 g/mol	logS: -3.51762	SlogP: 1.8855	Reactive groups: 0

Topological Properties
Globularity: 0.00660522	Sterimol/B1: 2.18943	Sterimol/B2: 2.47136	Sterimol/B3: 2.85661
Sterimol/B4: 7.81283	Sterimol/L: 17.3856

Surface and Volume Properties
Accessible surface: 546.608	Positive charged surface: 271.161	Negative charged surface: 270.574	Volume: 282.5
Hydrophobic surface: 328.48	Hydrophilic surface: 218.128

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03077363
PUBCHEM-ZINC03828929