MMsINC Database Search


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MMsINC code: MMs02916379

Type: Ionized
Formula: C₁₉H₁₆NO₄-

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C19H17NO4/c1-11-5-4-6-13-14(19(21)22)10-15(20-18(11)13)12-7-8-16(23-2)17(9-12)24-3/h4-10H,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5384 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -4.85968	SlogP: 2.59092	Reactive groups: 0

Topological Properties
Globularity: 0.0342564	Sterimol/B1: 2.393	Sterimol/B2: 2.70821	Sterimol/B3: 4.04969
Sterimol/B4: 8.98808	Sterimol/L: 16.4916

Surface and Volume Properties
Accessible surface: 561.69	Positive charged surface: 346.925	Negative charged surface: 205.086	Volume: 307
Hydrophobic surface: 449.447	Hydrophilic surface: 112.243

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

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Parent related molecule:

MMs02916378
PUBCHEM-ZINC02749661