MMsINC Database Search


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MMsINC code: MMs03070237

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cccc2C)c1CC(=O)[O-]

InChI:

InChI=1/C19H19NO3/c1-3-23-14-9-7-13(8-10-14)19-16(11-17(21)22)15-6-4-5-12(2)18(15)20-19/h4-10,20H,3,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.734 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.89934	SlogP: 2.83439	Reactive groups: 0

Topological Properties
Globularity: 0.0363927	Sterimol/B1: 3.01917	Sterimol/B2: 3.20137	Sterimol/B3: 4.43665
Sterimol/B4: 6.43999	Sterimol/L: 17.1166

Surface and Volume Properties
Accessible surface: 559.825	Positive charged surface: 325.024	Negative charged surface: 230.795	Volume: 307
Hydrophobic surface: 442.244	Hydrophilic surface: 117.581

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

MMs03070236
PUBCHEM-ZINC03752475