MMsINC Database Search


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MMsINC code: MMs00518200

Type: Ionized
Formula: C₁₈H₁₆NO₅-

SMILES:

O(C)c1cc(ccc1OC)CN1Cc2c(c(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C18H17NO5/c1-23-14-7-6-11(8-15(14)24-2)9-19-10-12-4-3-5-13(18(21)22)16(12)17(19)20/h3-8H,9-10H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7587 kcal/mol

Physical Properties
Molecular Weight: 326.328 g/mol	logS: -3.64593	SlogP: 1.7561	Reactive groups: 0

Topological Properties
Globularity: 0.133069	Sterimol/B1: 2.498	Sterimol/B2: 2.63015	Sterimol/B3: 5.7491
Sterimol/B4: 7.31403	Sterimol/L: 14.445

Surface and Volume Properties
Accessible surface: 567.46	Positive charged surface: 368.012	Negative charged surface: 199.448	Volume: 301.5
Hydrophobic surface: 431.767	Hydrophilic surface: 135.693

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00518199
CHEMBLOCK-ZINC01304670