MMsINC Database Search


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MMsINC code: MMs01718037

Type: Ionized
Formula: C₁₉H₁₆NO₄-

SMILES:

o1c2c(nc1/C(=C/c1cc(C)c(O)c(c1)C)/CC(=O)[O-])cccc2

InChI:

InChI=1/C19H17NO4/c1-11-7-13(8-12(2)18(11)23)9-14(10-17(21)22)19-20-15-5-3-4-6-16(15)24-19/h3-9,23H,10H2,1-2H3,(H,21,22)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3845 kcal/mol

Physical Properties
Molecular Weight: 322.34 g/mol	logS: -4.20078	SlogP: 2.83084	Reactive groups: 0

Topological Properties
Globularity: 0.068338	Sterimol/B1: 2.29767	Sterimol/B2: 2.88177	Sterimol/B3: 4.49869
Sterimol/B4: 7.79693	Sterimol/L: 16.6865

Surface and Volume Properties
Accessible surface: 569.88	Positive charged surface: 319.408	Negative charged surface: 250.472	Volume: 305.5
Hydrophobic surface: 433.973	Hydrophilic surface: 135.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01718036
ENAMINE-ZINC07001005