MMsINC Database Search


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MMsINC code: MMs00764610

Type: Ionized
Formula: C₁₆H₁₆NO₅-

SMILES:

O1C2C=CC1C(C(=O)[O-])C2C(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C16H17NO5/c1-8-3-4-10(21-2)9(7-8)17-15(18)13-11-5-6-12(22-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,12+,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6028 kcal/mol

Physical Properties
Molecular Weight: 302.306 g/mol	logS: -2.82666	SlogP: 0.26162	Reactive groups: 0

Topological Properties
Globularity: 0.107663	Sterimol/B1: 2.18375	Sterimol/B2: 4.41292	Sterimol/B3: 4.44256
Sterimol/B4: 8.83977	Sterimol/L: 13.917

Surface and Volume Properties
Accessible surface: 529.262	Positive charged surface: 329.451	Negative charged surface: 199.811	Volume: 277.375
Hydrophobic surface: 359.049	Hydrophilic surface: 170.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs00764609
CHEMBRIDGE-ZINC04173893