MMsINC Database Search


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MMsINC code: MMs00946785

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)[O-])c1cc(ccc1C)C

InChI:

InChI=1/C19H19NO3/c1-13-7-8-14(2)18(11-13)23-10-9-20-12-16(19(21)22)15-5-3-4-6-17(15)20/h3-8,11-12H,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)=63.5514 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.27775	SlogP: 2.96704	Reactive groups: 0

Topological Properties
Globularity: 0.14752	Sterimol/B1: 2.10941	Sterimol/B2: 4.56058	Sterimol/B3: 5.91579
Sterimol/B4: 7.69667	Sterimol/L: 15.4477

Surface and Volume Properties
Accessible surface: 577.503	Positive charged surface: 322.943	Negative charged surface: 249.331	Volume: 307.625
Hydrophobic surface: 473.565	Hydrophilic surface: 103.938

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00946784
CHEMDIV-ZINC04747752